methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C27H33N7O5 — CID 118281756

About methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 118281756) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 118281756
• Molecular Formula: C27H33N7O5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.25
• IUPAC Name: methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COC(=O)N[C@H]1CCCC[C@H]1Nc1nc2c(c(-c3cnn(C)c3)n1)C(=O)N(Cc1ccc(OC)cc1OC)C2
• InChI: InChI=1S/C27H33N7O5/c1-33-13-17(12-28-33)24-23-21(15-34(25(23)35)14-16-9-10-18(37-2)11-22(16)38-3)30-26(32-24)29-19-7-5-6-8-20(19)31-27(36)39-4/h9-13,19-20H,5-8,14-15H2,1-4H3,(H,31,36)(H,29,30,32)/t19-,20+/m1/s1
• InChIKey: LFROYZMKULDFJS-UXHICEINSA-N
• XLogP: 3.13
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 118281756) is methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is COC(=O)N[C@H]1CCCC[C@H]1Nc1nc2c(c(-c3cnn(C)c3)n1)C(=O)N(Cc1ccc(OC)cc1OC)C2.

What is the InChIKey of methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is LFROYZMKULDFJS-UXHICEINSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-33-13-17(12-28-33)24-23-21(15-34(25(23)35)14-16-9-10-18(37-2)11-22(16)38-3)30-26(32-24)29-19-7-5-6-8-20(19)31-27(36)39-4/h9-13,19-20H,5-8,14-15H2,1-4H3,(H,31,36)(H,29,30,32)/t19-,20+/m1/s1.

What are the key properties of methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 535.61 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[[6-[(2,4-dimethoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 118281756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).