2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide

C33H37ClN6O2 — CID 20814461

About 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide

2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide (PubChem CID 20814461) has the molecular formula C33H37ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
• PubChem CID: 20814461
• Molecular Formula: C33H37ClN6O2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
• SMILES: O=C(NC1Cc2ccccc2C1O)C(CC1CCCCC1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1
• InChI: InChI=1S/C33H37ClN6O2/c34-25-13-8-11-23(17-25)21-35-33-38-29(20-30(39-33)40-15-6-7-16-40)36-28(18-22-9-2-1-3-10-22)32(42)37-27-19-24-12-4-5-14-26(24)31(27)41/h4-8,11-17,20,22,27-28,31,41H,1-3,9-10,18-19,21H2,(H,37,42)(H2,35,36,38,39)
• InChIKey: XLSPCISDTVVZER-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 104.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide?

The IUPAC name of 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide (CID 20814461) is 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide.

What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide?

The canonical SMILES for 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide is O=C(NC1Cc2ccccc2C1O)C(CC1CCCCC1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1.

What is the InChIKey of 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide?

The InChIKey is XLSPCISDTVVZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O2/c34-25-13-8-11-23(17-25)21-35-33-38-29(20-30(39-33)40-15-6-7-16-40)36-28(18-22-9-2-1-3-10-22)32(42)37-27-19-24-12-4-5-14-26(24)31(27)41/h4-8,11-17,20,22,27-28,31,41H,1-3,9-10,18-19,21H2,(H,37,42)(H2,35,36,38,39).

What are the key properties of 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide?

2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide has a molecular weight of 585.15 g/mol, XLogP of 6.06, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide is sourced from PubChem (CID 20814461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).