4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C96H103N25O16S — CID 158106399

About 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 158106399) has the molecular formula C96H103N25O16S and a molecular weight of 1895.11 g/mol. Its IUPAC name is 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158106399
• Molecular Formula: C96H103N25O16S
• Molecular Weight: 1895.11 g/mol
• Exact Mass: 1893.77
• IUPAC Name: 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.CNS(=O)(=O)c1ccc(Cc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CC2)c2c(-c3ccn(C)c3)c[nH]c2n1
• InChI: InChI=1S/C28H29N5O6S.C24H26N6O4.C22H23N7O3.C22H25N7O3/c1-16-31-22-7-5-17(12-24(22)38-16)21-15-30-27-26(21)28(39-19-8-10-37-11-9-19)33-25(32-27)13-18-4-6-20(14-23(18)36-3)40(34,35)29-2;1-30-9-7-15(13-30)17-12-26-21-20(17)23(34-16-4-5-16)29-24(28-21)27-18-6-3-14(11-19(18)33-2)22(32)25-8-10-31;1-23-20(30)12-4-7-16(17(10-12)31-3)25-22-26-19-18(21(27-22)32-13-5-6-13)14(11-24-19)15-8-9-29(2)28-15;1-12(2)32-21-18-14(15-8-9-29(4)28-15)11-24-19(18)26-22(27-21)25-16-7-6-13(20(30)23-3)10-17(16)31-5/h4-7,12,14-15,19,29H,8-11,13H2,1-3H3,(H,30,32,33);3,6-7,9,11-13,16,31H,4-5,8,10H2,1-2H3,(H,25,32)(H2,26,27,28,29);4,7-11,13H,5-6H2,1-3H3,(H,23,30)(H2,24,25,26,27);6-12H,1-5H3,(H,23,30)(H2,24,25,26,27)
• InChIKey: FPWUJUIAOIOXII-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 505.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.11
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 158106399) is 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccn(C)n4)c[nH]c3n2)c(OC)c1.CNS(=O)(=O)c1ccc(Cc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CC2)c2c(-c3ccn(C)c3)c[nH]c2n1.

What is the InChIKey of 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is FPWUJUIAOIOXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S.C24H26N6O4.C22H23N7O3.C22H25N7O3/c1-16-31-22-7-5-17(12-24(22)38-16)21-15-30-27-26(21)28(39-19-8-10-37-11-9-19)33-25(32-27)13-18-4-6-20(14-23(18)36-3)40(34,35)29-2;1-30-9-7-15(13-30)17-12-26-21-20(17)23(34-16-4-5-16)29-24(28-21)27-18-6-3-14(11-19(18)33-2)22(32)25-8-10-31;1-23-20(30)12-4-7-16(17(10-12)31-3)25-22-26-19-18(21(27-22)32-13-5-6-13)14(11-24-19)15-8-9-29(2)28-15;1-12(2)32-21-18-14(15-8-9-29(4)28-15)11-24-19(18)26-22(27-21)25-16-7-6-13(20(30)23-3)10-17(16)31-5/h4-7,12,14-15,19,29H,8-11,13H2,1-3H3,(H,30,32,33);3,6-7,9,11-13,16,31H,4-5,8,10H2,1-2H3,(H,25,32)(H2,26,27,28,29);4,7-11,13H,5-6H2,1-3H3,(H,23,30)(H2,24,25,26,27);6-12H,1-5H3,(H,23,30)(H2,24,25,26,27).

What are the key properties of 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1895.11 g/mol, XLogP of 13.39, 31 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopropyloxy-5-(1-methylpyrrol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide;3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzenesulfonamide;3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).