2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C129H148N30O17S4 — CID 161265862

About 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 161265862) has the molecular formula C129H148N30O17S4 and a molecular weight of 2519.06 g/mol. Its IUPAC name is 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
• PubChem CID: 161265862
• Molecular Formula: C129H148N30O17S4
• Molecular Weight: 2519.06 g/mol
• Exact Mass: 2517.05
• IUPAC Name: 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
• InChI: InChI=1S/2C28H33N7O3.C27H32N6O4S.C24H27N5O4S2.C22H23N5O3S/c2*1-17(2)30-27(37)18-4-6-19(7-5-18)31-26-22-10-13-29-25(22)33-28(34-26)32-23-9-8-20(16-24(23)38-3)35-14-11-21(36)12-15-35;1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33;1-15(2)34(30,31)20-11-7-5-9-18(20)26-23-17-13-14-25-22(17)28-24(29-23)27-19-10-6-8-12-21(19)35(32,33)16(3)4;1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3/h2*4-10,13,16-17,21,36H,11-12,14-15H2,1-3H3,(H,30,37)(H3,29,31,32,33,34);4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32);5-16H,1-4H3,(H3,25,26,27,28,29);4-14H,1-3H3,(H3,23,24,25,26,27)
• InChIKey: VDEGHODJLHQIJM-UHFFFAOYSA-N
• XLogP: 23.15
• TPSA: 630.24 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 40
• Rotatable Bonds: 39
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2519.06
LogP ≤ 5	23.15
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The IUPAC name of 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 161265862) is 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

What is the SMILES notation for 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The canonical SMILES for 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccc(C(=O)NC(C)C)cc2)c2cc[nH]c2n1.COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.COc1ccccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1.

What is the InChIKey of 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

The InChIKey is VDEGHODJLHQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N7O3.C27H32N6O4S.C24H27N5O4S2.C22H23N5O3S/c2*1-17(2)30-27(37)18-4-6-19(7-5-18)31-26-22-10-13-29-25(22)33-28(34-26)32-23-9-8-20(16-24(23)38-3)35-14-11-21(36)12-15-35;1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33;1-15(2)34(30,31)20-11-7-5-9-18(20)26-23-17-13-14-25-22(17)28-24(29-23)27-19-10-6-8-12-21(19)35(32,33)16(3)4;1-14(2)31(28,29)19-11-7-5-9-17(19)24-21-15-12-13-23-20(15)26-22(27-21)25-16-8-4-6-10-18(16)30-3/h2*4-10,13,16-17,21,36H,11-12,14-15H2,1-3H3,(H,30,37)(H3,29,31,32,33,34);4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32);5-16H,1-4H3,(H3,25,26,27,28,29);4-14H,1-3H3,(H3,23,24,25,26,27).

What are the key properties of 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?

2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 2519.06 g/mol, XLogP of 23.15, 39 rotatable bonds, 20 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;bis(4-[[2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide);2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 161265862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).