N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C72H76N18O10 — CID 157428779

About N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 157428779) has the molecular formula C72H76N18O10 and a molecular weight of 1353.52 g/mol. Its IUPAC name is N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 157428779
• Molecular Formula: C72H76N18O10
• Molecular Weight: 1353.52 g/mol
• Exact Mass: 1352.60
• IUPAC Name: N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(C)c1
• InChI: InChI=1S/C26H28N6O4.C24H26N6O3.C22H22N6O3/c1-15-12-16(6-9-28-15)19-14-29-23-22(19)25(36-18-7-10-35-11-8-18)32-26(31-23)30-20-5-4-17(24(33)27-2)13-21(20)34-3;1-14-10-15(22(31)25-2)4-5-19(14)27-24-28-21-20(23(29-24)33-17-7-9-32-13-17)18(11-26-21)16-6-8-30(3)12-16;1-12-9-13(7-8-24-12)15-11-25-19-18(15)21(31-4)28-22(27-19)26-16-6-5-14(20(29)23-2)10-17(16)30-3/h4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,27,33)(H2,29,30,31,32);4-6,8,10-12,17H,7,9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29);5-11H,1-4H3,(H,23,29)(H2,25,26,27,28)/t;17-;/m.0./s1
• InChIKey: BQGXYJJHUQWQDH-COGGZINGSA-N
• XLogP: 10.99
• TPSA: 343.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1353.52
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 157428779) is N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(C)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(C)c1.

What is the InChIKey of N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is BQGXYJJHUQWQDH-COGGZINGSA-N. The full InChI is InChI=1S/C26H28N6O4.C24H26N6O3.C22H22N6O3/c1-15-12-16(6-9-28-15)19-14-29-23-22(19)25(36-18-7-10-35-11-8-18)32-26(31-23)30-20-5-4-17(24(33)27-2)13-21(20)34-3;1-14-10-15(22(31)25-2)4-5-19(14)27-24-28-21-20(23(29-24)33-17-7-9-32-13-17)18(11-26-21)16-6-8-30(3)12-16;1-12-9-13(7-8-24-12)15-11-25-19-18(15)21(31-4)28-22(27-19)26-16-6-5-14(20(29)23-2)10-17(16)30-3/h4-6,9,12-14,18H,7-8,10-11H2,1-3H3,(H,27,33)(H2,29,30,31,32);4-6,8,10-12,17H,7,9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29);5-11H,1-4H3,(H,23,29)(H2,25,26,27,28)/t;17-;/m.0./s1.

What are the key properties of N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1353.52 g/mol, XLogP of 10.99, 19 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dimethyl-4-[[5-(1-methylpyrrol-3-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-4-[[4-methoxy-5-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-4-pyridinyl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157428779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).