4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine

C81H93Cl2F2N27O — CID 158157976

About 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine

4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 158157976) has the molecular formula C81H93Cl2F2N27O and a molecular weight of 1569.72 g/mol. Its IUPAC name is 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine
• PubChem CID: 158157976
• Molecular Formula: C81H93Cl2F2N27O
• Molecular Weight: 1569.72 g/mol
• Exact Mass: 1567.74
• IUPAC Name: 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine
• SMILES: CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)c(Cl)c1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)cc1Cl.CN1CCN(CC(Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)c2ccccc2)CC1.c1ccc(C(CN2CCOCC2)Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)cc1
• InChI: InChI=1S/C23H30N8.C22H27N7O.2C18H18ClFN6/c1-30-9-11-31(12-10-30)15-20(17-5-3-2-4-6-17)26-21-14-22(25-16-24-21)27-23-13-19(28-29-23)18-7-8-18;1-2-4-16(5-3-1)19(14-29-8-10-30-11-9-29)25-20-13-21(24-15-23-20)26-22-12-18(27-28-22)17-6-7-17;1-10(13-5-4-12(20)6-14(13)19)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;1-10(12-4-5-14(20)13(19)6-12)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11/h2-6,13-14,16,18,20H,7-12,15H2,1H3,(H3,24,25,26,27,28,29);1-5,12-13,15,17,19H,6-11,14H2,(H3,23,24,25,26,27,28);2*4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26)
• InChIKey: FVXRNQFJHJNELP-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 333.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.72
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine (CID 158157976) is 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine is CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)c(Cl)c1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)cc1Cl.CN1CCN(CC(Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)c2ccccc2)CC1.c1ccc(C(CN2CCOCC2)Nc2cc(Nc3cc(C4CC4)[nH]n3)ncn2)cc1.

What is the InChIKey of 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine?

The InChIKey is FVXRNQFJHJNELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8.C22H27N7O.2C18H18ClFN6/c1-30-9-11-31(12-10-30)15-20(17-5-3-2-4-6-17)26-21-14-22(25-16-24-21)27-23-13-19(28-29-23)18-7-8-18;1-2-4-16(5-3-1)19(14-29-8-10-30-11-9-29)25-20-13-21(24-15-23-20)26-22-12-18(27-28-22)17-6-7-17;1-10(13-5-4-12(20)6-14(13)19)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;1-10(12-4-5-14(20)13(19)6-12)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11/h2-6,13-14,16,18,20H,7-12,15H2,1H3,(H3,24,25,26,27,28,29);1-5,12-13,15,17,19H,6-11,14H2,(H3,23,24,25,26,27,28);2*4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26).

What are the key properties of 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine?

4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 1569.72 g/mol, XLogP of 16.10, 28 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(2-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrimidine-4,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-morpholin-4-yl-1-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 158157976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).