(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

C28H33N7O2 — CID 142039649

About (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (PubChem CID 142039649) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
• PubChem CID: 142039649
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
• SMILES: CNc1nc(N[C@H](CC2CCCCC2)C(=O)N[C@@H]2CCOc3cc(C#N)ccc32)cc(-n2cccc2)n1
• InChI: InChI=1S/C28H33N7O2/c1-30-28-33-25(17-26(34-28)35-12-5-6-13-35)31-23(15-19-7-3-2-4-8-19)27(36)32-22-11-14-37-24-16-20(18-29)9-10-21(22)24/h5-6,9-10,12-13,16-17,19,22-23H,2-4,7-8,11,14-15H2,1H3,(H,32,36)(H2,30,31,33,34)/t22-,23-/m1/s1
• InChIKey: SVVSUBRTBAOMSD-DHIUTWEWSA-N
• XLogP: 4.57
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The IUPAC name of (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (CID 142039649) is (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The canonical SMILES for (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is CNc1nc(N[C@H](CC2CCCCC2)C(=O)N[C@@H]2CCOc3cc(C#N)ccc32)cc(-n2cccc2)n1.

What is the InChIKey of (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The InChIKey is SVVSUBRTBAOMSD-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-30-28-33-25(17-26(34-28)35-12-5-6-13-35)31-23(15-19-7-3-2-4-8-19)27(36)32-22-11-14-37-24-16-20(18-29)9-10-21(22)24/h5-6,9-10,12-13,16-17,19,22-23H,2-4,7-8,11,14-15H2,1H3,(H,32,36)(H2,30,31,33,34)/t22-,23-/m1/s1.

What are the key properties of (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide has a molecular weight of 499.62 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 142039649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).