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

C27H30ClF2N9O — CID 142478235

IUPAC6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)nc(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H30ClF2N9O/c1-15-13-39(14-16(2)27(15,29)30)24-33-12-19(28)22(35-24)34-17-7-8-20-18(11-17)21(36-25(40)38(20)5)37-26(3,4)23-31-9-6-10-32-23/h6-12,15-16H,13-14H2,1-5H3,(H,33,34,35)(H,36,37,40)/t15-,16+
InChIKeyVFZCYSUMYUKYSK-IYBDPMFKSA-N
MW570.05 g/mol
LogP4.99
Rot. Bonds6

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

6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one (PubChem CID 142478235) has the molecular formula C27H30ClF2N9O and a molecular weight of 570.05 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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
PubChem CID142478235
Molecular FormulaC27H30ClF2N9O
Molecular Weight570.05 g/mol
Exact Mass569.22
IUPAC Name6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)nc(=O)n4C)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C27H30ClF2N9O/c1-15-13-39(14-16(2)27(15,29)30)24-33-12-19(28)22(35-24)34-17-7-8-20-18(11-17)21(36-25(40)38(20)5)37-26(3,4)23-31-9-6-10-32-23/h6-12,15-16H,13-14H2,1-5H3,(H,33,34,35)(H,36,37,40)/t15-,16+
InChIKeyVFZCYSUMYUKYSK-IYBDPMFKSA-N
XLogP4.99
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.05
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one with MolForge

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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-(2-pyrimidin-2-ylpropan-2-ylamino)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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one (CID 142478235) is 6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)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-(2-pyrimidin-2-ylpropan-2-ylamino)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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)c(NC(C)(C)c3ncccn3)nc(=O)n4C)n2)C[C@H](C)C1(F)F.
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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one?
The InChIKey is VFZCYSUMYUKYSK-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H30ClF2N9O/c1-15-13-39(14-16(2)27(15,29)30)24-33-12-19(28)22(35-24)34-17-7-8-20-18(11-17)21(36-25(40)38(20)5)37-26(3,4)23-31-9-6-10-32-23/h6-12,15-16H,13-14H2,1-5H3,(H,33,34,35)(H,36,37,40)/t15-,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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one?
6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one has a molecular weight of 570.05 g/mol, XLogP of 4.99, 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-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one is sourced from PubChem (CID 142478235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).