5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

C131H158Cl5F2N35O10S4 — CID 160565938

About 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 160565938) has the molecular formula C131H158Cl5F2N35O10S4 and a molecular weight of 2726.47 g/mol. Its IUPAC name is 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 160565938
• Molecular Formula: C131H158Cl5F2N35O10S4
• Molecular Weight: 2726.47 g/mol
• Exact Mass: 2722.02
• IUPAC Name: 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(N(C)c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2)CC1
• InChI: InChI=1S/C27H33ClFN7O2S.C26H31ClFN7O2S.C26H32ClN7O3S.C26H32ClN7O2S.C26H30ClN7O/c1-33-13-15-35(16-14-33)19-20-5-8-22(9-6-20)31-27-30-18-23(28)26(32-27)34(2)24-10-7-21(29)17-25(24)39(37,38)36-11-3-4-12-36;1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(27)25(32-26)31-23-9-6-20(28)16-24(23)38(36,37)35-10-2-3-11-35;1-32-12-14-33(15-13-32)18-19-4-6-20(7-5-19)29-26-28-17-22(27)25(31-26)30-23-9-8-21(35)16-24(23)38(36,37)34-10-2-3-11-34;1-32-14-16-33(17-15-32)19-20-8-10-21(11-9-20)29-26-28-18-22(27)25(31-26)30-23-6-2-3-7-24(23)37(35,36)34-12-4-5-13-34;1-33-12-14-34(15-13-33)17-18-6-8-20(9-7-18)30-26-28-16-22(27)24(32-26)31-23-5-3-2-4-21(23)25(35)29-19-10-11-19/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,30,31,32);4-9,16-17H,2-3,10-15,18H2,1H3,(H2,29,30,31,32);4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,28,29,30,31);2-9,16,19H,10-15,17H2,1H3,(H,29,35)(H2,28,30,31,32)
• InChIKey: QZXOENAETRWURT-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 471.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2726.47
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 160565938) is 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(N(C)c4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(F)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccc(O)cc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2)CC1.

What is the InChIKey of 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is QZXOENAETRWURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O2S.C26H31ClFN7O2S.C26H32ClN7O3S.C26H32ClN7O2S.C26H30ClN7O/c1-33-13-15-35(16-14-33)19-20-5-8-22(9-6-20)31-27-30-18-23(28)26(32-27)34(2)24-10-7-21(29)17-25(24)39(37,38)36-11-3-4-12-36;1-33-12-14-34(15-13-33)18-19-4-7-21(8-5-19)30-26-29-17-22(27)25(32-26)31-23-9-6-20(28)16-24(23)38(36,37)35-10-2-3-11-35;1-32-12-14-33(15-13-32)18-19-4-6-20(7-5-19)29-26-28-17-22(27)25(31-26)30-23-9-8-21(35)16-24(23)38(36,37)34-10-2-3-11-34;1-32-14-16-33(17-15-32)19-20-8-10-21(11-9-20)29-26-28-18-22(27)25(31-26)30-23-6-2-3-7-24(23)37(35,36)34-12-4-5-13-34;1-33-12-14-34(15-13-33)17-18-6-8-20(9-7-18)30-26-28-16-22(27)24(32-26)31-23-5-3-2-4-21(23)25(35)29-19-10-11-19/h5-10,17-18H,3-4,11-16,19H2,1-2H3,(H,30,31,32);4-9,16-17H,2-3,10-15,18H2,1H3,(H2,29,30,31,32);4-9,16-17,35H,2-3,10-15,18H2,1H3,(H2,28,29,30,31);2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,28,29,30,31);2-9,16,19H,10-15,17H2,1H3,(H,29,35)(H2,28,30,31,32).

What are the key properties of 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2726.47 g/mol, XLogP of 20.86, 40 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-4-N-methyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide;4-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-3-pyrrolidin-1-ylsulfonylphenol;5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160565938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).