6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine

C159H248N42O3 — CID 160761640

About 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine

6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 160761640) has the molecular formula C159H248N42O3 and a molecular weight of 2796.02 g/mol. Its IUPAC name is 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• PubChem CID: 160761640
• Molecular Formula: C159H248N42O3
• Molecular Weight: 2796.02 g/mol
• Exact Mass: 2794.05
• IUPAC Name: 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine
• SMILES: CCCC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C35H54N8.C32H53N9.C32H44N8O.C31H51N9O.C29H46N8O/c36-32-20-33(42-13-15-43(16-14-42)35-21-28-17-29(22-35)19-30(18-28)23-35)41-34(40-32)39-25-27-9-7-26(8-10-27)24-37-11-4-12-38-31-5-2-1-3-6-31;33-30-24-31(41-22-20-40(21-23-41)19-18-39-16-5-2-6-17-39)38-32(37-30)36-26-28-12-10-27(11-13-28)25-34-14-7-15-35-29-8-3-1-4-9-29;33-29-22-30(39-18-20-40(21-19-39)31(41)27-8-3-1-4-9-27)38-32(37-29)36-24-26-14-12-25(13-15-26)23-34-16-7-17-35-28-10-5-2-6-11-28;32-29-23-30(40-17-15-38(16-18-40)13-14-39-19-21-41-22-20-39)37-31(36-29)35-25-27-9-7-26(8-10-27)24-33-11-4-12-34-28-5-2-1-3-6-28;1-2-7-28(38)37-18-16-36(17-19-37)27-20-26(30)34-29(35-27)33-22-24-12-10-23(11-13-24)21-31-14-6-15-32-25-8-4-3-5-9-25/h7-10,20,28-31,37-38H,1-6,11-19,21-25H2,(H3,36,39,40,41);10-13,24,29,34-35H,1-9,14-23,25-26H2,(H3,33,36,37,38);1,3-4,8-9,12-15,22,28,34-35H,2,5-7,10-11,16-21,23-24H2,(H3,33,36,37,38);7-10,23,28,33-34H,1-6,11-22,24-25H2,(H3,32,35,36,37);10-13,20,25,31-32H,2-9,14-19,21-22H2,1H3,(H3,30,33,34,35)
• InChIKey: RYDKQNWQKDRYPZ-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 521.70 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 65
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2796.02
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The IUPAC name of 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine (CID 160761640) is 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine is CCCC(=O)N1CCN(c2cc(N)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCCCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.Nc1cc(N2CCN(CCN3CCOCC3)CC2)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1.

What is the InChIKey of 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

The InChIKey is RYDKQNWQKDRYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N8.C32H53N9.C32H44N8O.C31H51N9O.C29H46N8O/c36-32-20-33(42-13-15-43(16-14-42)35-21-28-17-29(22-35)19-30(18-28)23-35)41-34(40-32)39-25-27-9-7-26(8-10-27)24-37-11-4-12-38-31-5-2-1-3-6-31;33-30-24-31(41-22-20-40(21-23-41)19-18-39-16-5-2-6-17-39)38-32(37-30)36-26-28-12-10-27(11-13-28)25-34-14-7-15-35-29-8-3-1-4-9-29;33-29-22-30(39-18-20-40(21-19-39)31(41)27-8-3-1-4-9-27)38-32(37-29)36-24-26-14-12-25(13-15-26)23-34-16-7-17-35-28-10-5-2-6-11-28;32-29-23-30(40-17-15-38(16-18-40)13-14-39-19-21-41-22-20-39)37-31(36-29)35-25-27-9-7-26(8-10-27)24-33-11-4-12-34-28-5-2-1-3-6-28;1-2-7-28(38)37-18-16-36(17-19-37)27-20-26(30)34-29(35-27)33-22-24-12-10-23(11-13-24)21-31-14-6-15-32-25-8-4-3-5-9-25/h7-10,20,28-31,37-38H,1-6,11-19,21-25H2,(H3,36,39,40,41);10-13,24,29,34-35H,1-9,14-23,25-26H2,(H3,33,36,37,38);1,3-4,8-9,12-15,22,28,34-35H,2,5-7,10-11,16-21,23-24H2,(H3,33,36,37,38);7-10,23,28,33-34H,1-6,11-22,24-25H2,(H3,32,35,36,37);10-13,20,25,31-32H,2-9,14-19,21-22H2,1H3,(H3,30,33,34,35).

What are the key properties of 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine?

6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 2796.02 g/mol, XLogP of 18.93, 65 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1-adamantyl)piperazin-1-yl]-2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]pyrimidine-2,4-diamine;1-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine;2-N-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methyl]-6-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160761640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).