4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C107H109N25O13 — CID 157251874

About 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 157251874) has the molecular formula C107H109N25O13 and a molecular weight of 1953.21 g/mol. Its IUPAC name is 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 157251874
• Molecular Formula: C107H109N25O13
• Molecular Weight: 1953.21 g/mol
• Exact Mass: 1951.86
• IUPAC Name: 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: CC[C@H](C)Oc1nc(Nc2ccc(C(=O)NC)cc2OC)nc2[nH]cc(-c3cnn(C)c3)c12.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5c(C)noc5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5cnn(C)c5c4)c[nH]c3n2)c(OC)c1.COc1cc(C#N)ccc1Cc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C28H29N7O3.C28H28N6O4.C28H25N5O3.C23H27N7O3/c1-29-26(36)17-10-11-21(23(13-17)37-3)32-28-33-25-24(27(34-28)38-19-6-4-5-7-19)20(15-30-25)16-8-9-18-14-31-35(2)22(18)12-16;1-15-19-10-8-16(12-22(19)38-34-15)20-14-30-25-24(20)27(37-18-6-4-5-7-18)33-28(32-25)31-21-11-9-17(26(35)29-2)13-23(21)36-3;1-16-31-22-10-9-18(12-24(22)35-16)21-15-30-27-26(21)28(36-20-5-3-4-6-20)33-25(32-27)13-19-8-7-17(14-29)11-23(19)34-2;1-6-13(2)33-22-19-16(15-10-26-30(4)12-15)11-25-20(19)28-23(29-22)27-17-8-7-14(21(31)24-3)9-18(17)32-5/h8-15,19H,4-7H2,1-3H3,(H,29,36)(H2,30,32,33,34);8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,31,32,33);7-12,15,20H,3-6,13H2,1-2H3,(H,30,32,33);7-13H,6H2,1-5H3,(H,24,31)(H2,25,27,28,29)/t;;;13-/m...0/s1
• InChIKey: AWLAJJDWGLHKFI-MJCDGFDZSA-N
• XLogP: 19.97
• TPSA: 475.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.21
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 157251874) is 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CC[C@H](C)Oc1nc(Nc2ccc(C(=O)NC)cc2OC)nc2[nH]cc(-c3cnn(C)c3)c12.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5c(C)noc5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5cnn(C)c5c4)c[nH]c3n2)c(OC)c1.COc1cc(C#N)ccc1Cc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The InChIKey is AWLAJJDWGLHKFI-MJCDGFDZSA-N. The full InChI is InChI=1S/C28H29N7O3.C28H28N6O4.C28H25N5O3.C23H27N7O3/c1-29-26(36)17-10-11-21(23(13-17)37-3)32-28-33-25-24(27(34-28)38-19-6-4-5-7-19)20(15-30-25)16-8-9-18-14-31-35(2)22(18)12-16;1-15-19-10-8-16(12-22(19)38-34-15)20-14-30-25-24(20)27(37-18-6-4-5-7-18)33-28(32-25)31-21-11-9-17(26(35)29-2)13-23(21)36-3;1-16-31-22-10-9-18(12-24(22)35-16)21-15-30-27-26(21)28(36-20-5-3-4-6-20)33-25(32-27)13-19-8-7-17(14-29)11-23(19)34-2;1-6-13(2)33-22-19-16(15-10-26-30(4)12-15)11-25-20(19)28-23(29-22)27-17-8-7-14(21(31)24-3)9-18(17)32-5/h8-15,19H,4-7H2,1-3H3,(H,29,36)(H2,30,32,33,34);8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,31,32,33);7-12,15,20H,3-6,13H2,1-2H3,(H,30,32,33);7-13H,6H2,1-5H3,(H,24,31)(H2,25,27,28,29)/t;;;13-/m...0/s1.

What are the key properties of 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 1953.21 g/mol, XLogP of 19.97, 28 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2S)-butan-2-yl]oxy-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(3-methyl-1,2-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]-3-methoxybenzonitrile;4-[[4-cyclopentyloxy-5-(1-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 157251874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).