6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one

C26H28ClF2N9O — CID 142478308

About 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one

6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one (PubChem CID 142478308) has the molecular formula C26H28ClF2N9O and a molecular weight of 556.02 g/mol. Its IUPAC name is 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one
• PubChem CID: 142478308
• Molecular Formula: C26H28ClF2N9O
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.21
• IUPAC Name: 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one
• SMILES: CC(Nc1nc(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)cc12)c1ncccn1
• InChI: InChI=1S/C26H28ClF2N9O/c1-14-12-38(13-15(2)26(14,28)29)24-32-11-19(27)23(35-24)34-17-6-7-20-18(10-17)22(36-25(39)37(20)4)33-16(3)21-30-8-5-9-31-21/h5-11,14-16H,12-13H2,1-4H3,(H,32,34,35)(H,33,36,39)/t14-,15+,16?
• InChIKey: RRXOCNMODIVAQB-XYPWUTKMSA-N
• XLogP: 4.81
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one?

The IUPAC name of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one (CID 142478308) is 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one.

What is the SMILES notation for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one?

The canonical SMILES for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one is CC(Nc1nc(=O)n(C)c2ccc(Nc3nc(N4C[C@@H](C)C(F)(F)[C@@H](C)C4)ncc3Cl)cc12)c1ncccn1.

What is the InChIKey of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one?

The InChIKey is RRXOCNMODIVAQB-XYPWUTKMSA-N. The full InChI is InChI=1S/C26H28ClF2N9O/c1-14-12-38(13-15(2)26(14,28)29)24-32-11-19(27)23(35-24)34-17-6-7-20-18(10-17)22(36-25(39)37(20)4)33-16(3)21-30-8-5-9-31-21/h5-11,14-16H,12-13H2,1-4H3,(H,32,34,35)(H,33,36,39)/t14-,15+,16?.

What are the key properties of 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one?

6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one has a molecular weight of 556.02 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinazolin-2-one is sourced from PubChem (CID 142478308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).