4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C111H138N20O9S3 — CID 158355862

About 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 158355862) has the molecular formula C111H138N20O9S3 and a molecular weight of 1992.66 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 158355862
• Molecular Formula: C111H138N20O9S3
• Molecular Weight: 1992.66 g/mol
• Exact Mass: 1991.01
• IUPAC Name: 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C(C)(C)C)c5)n3)CCC4)cc2)CC1.CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C(C)(C)C)c5)n3)COC4)cc2)CC1.CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C6CC6)c5)n3)COC4)cc2)CC1.COc1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1
• InChI: InChI=1S/C30H39N5O2S.C29H37N5O3S.C28H33N5O3S.C24H29N5O/c1-30(2,3)38(36,37)21-23-8-5-7-22(19-23)20-28-26-9-6-10-27(26)32-29(33-28)31-24-11-13-25(14-12-24)35-17-15-34(4)16-18-35;1-29(2,3)38(35,36)20-22-7-5-6-21(16-22)17-26-25-18-37-19-27(25)32-28(31-26)30-23-8-10-24(11-9-23)34-14-12-33(4)13-15-34;1-32-11-13-33(14-12-32)23-7-5-22(6-8-23)29-28-30-26(25-17-36-18-27(25)31-28)16-20-3-2-4-21(15-20)19-37(34,35)24-9-10-24;1-18-17-25-24(27-23(18)16-19-5-4-6-22(15-19)30-3)26-20-7-9-21(10-8-20)29-13-11-28(2)12-14-29/h5,7-8,11-14,19H,6,9-10,15-18,20-21H2,1-4H3,(H,31,32,33);5-11,16H,12-15,17-20H2,1-4H3,(H,30,31,32);2-8,15,24H,9-14,16-19H2,1H3,(H,29,30,31);4-10,15,17H,11-14,16H2,1-3H3,(H,25,26,27)
• InChIKey: GSWHPCXVRXEECP-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 307.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.66
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 158355862) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C(C)(C)C)c5)n3)CCC4)cc2)CC1.CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C(C)(C)C)c5)n3)COC4)cc2)CC1.CN1CCN(c2ccc(Nc3nc4c(c(Cc5cccc(CS(=O)(=O)C6CC6)c5)n3)COC4)cc2)CC1.COc1cccc(Cc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.

What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is GSWHPCXVRXEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2S.C29H37N5O3S.C28H33N5O3S.C24H29N5O/c1-30(2,3)38(36,37)21-23-8-5-7-22(19-23)20-28-26-9-6-10-27(26)32-29(33-28)31-24-11-13-25(14-12-24)35-17-15-34(4)16-18-35;1-29(2,3)38(35,36)20-22-7-5-6-21(16-22)17-26-25-18-37-19-27(25)32-28(31-26)30-23-8-10-24(11-9-23)34-14-12-33(4)13-15-34;1-32-11-13-33(14-12-32)23-7-5-22(6-8-23)29-28-30-26(25-17-36-18-27(25)31-28)16-20-3-2-4-21(15-20)19-37(34,35)24-9-10-24;1-18-17-25-24(27-23(18)16-19-5-4-6-22(15-19)30-3)26-20-7-9-21(10-8-20)29-13-11-28(2)12-14-29/h5,7-8,11-14,19H,6,9-10,15-18,20-21H2,1-4H3,(H,31,32,33);5-11,16H,12-15,17-20H2,1-4H3,(H,30,31,32);2-8,15,24H,9-14,16-19H2,1H3,(H,29,30,31);4-10,15,17H,11-14,16H2,1-3H3,(H,25,26,27).

What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 1992.66 g/mol, XLogP of 16.62, 28 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-[(3-methoxyphenyl)methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 158355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).