3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide

C27H28ClF2N7O3 — CID 171524303

About 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide

3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide (PubChem CID 171524303) has the molecular formula C27H28ClF2N7O3 and a molecular weight of 572.02 g/mol. Its IUPAC name is 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide
• PubChem CID: 171524303
• Molecular Formula: C27H28ClF2N7O3
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.19
• IUPAC Name: 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide
• SMILES: CC(C)(CO)NC(=O)N1CC(Nc2ncc3c(n2)[C@@](C)(c2cccc(Cl)c2F)CN(c2ncccc2F)C3=O)C1
• InChI: InChI=1S/C27H28ClF2N7O3/c1-26(2,14-38)35-25(40)36-11-15(12-36)33-24-32-10-16-21(34-24)27(3,17-6-4-7-18(28)20(17)30)13-37(23(16)39)22-19(29)8-5-9-31-22/h4-10,15,38H,11-14H2,1-3H3,(H,35,40)(H,32,33,34)/t27-/m1/s1
• InChIKey: VWGHBCMEBKDZEO-HHHXNRCGSA-N
• XLogP: 3.35
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide?

The IUPAC name of 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide (CID 171524303) is 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide.

What is the SMILES notation for 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide?

The canonical SMILES for 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide is CC(C)(CO)NC(=O)N1CC(Nc2ncc3c(n2)[C@@](C)(c2cccc(Cl)c2F)CN(c2ncccc2F)C3=O)C1.

What is the InChIKey of 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide?

The InChIKey is VWGHBCMEBKDZEO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28ClF2N7O3/c1-26(2,14-38)35-25(40)36-11-15(12-36)33-24-32-10-16-21(34-24)27(3,17-6-4-7-18(28)20(17)30)13-37(23(16)39)22-19(29)8-5-9-31-22/h4-10,15,38H,11-14H2,1-3H3,(H,35,40)(H,32,33,34)/t27-/m1/s1.

What are the key properties of 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide?

3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide has a molecular weight of 572.02 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide is sourced from PubChem (CID 171524303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).