6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C32H33ClF2N6O3 — CID 153292795

IUPAC6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H33ClF2N6O3/c1-7-25(42)39-15-20(6)40(16-19(39)5)29-22-14-23(33)27(21-10-8-9-11-24(21)44-31(34)35)37-30(22)41(32(43)38-29)28-18(4)12-13-36-26(28)17(2)3/h7-14,17,19-20,31H,1,15-16H2,2-6H3/t19-,20+/m1/s1
InChIKeyHEADLGOVHRPUHS-UXHICEINSA-N
MW623.10 g/mol
LogP6.14
Rot. Bonds7

About 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292795) has the molecular formula C32H33ClF2N6O3 and a molecular weight of 623.10 g/mol. Its IUPAC name is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292795
Molecular FormulaC32H33ClF2N6O3
Molecular Weight623.10 g/mol
Exact Mass622.23
IUPAC Name6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H33ClF2N6O3/c1-7-25(42)39-15-20(6)40(16-19(39)5)29-22-14-23(33)27(21-10-8-9-11-24(21)44-31(34)35)37-30(22)41(32(43)38-29)28-18(4)12-13-36-26(28)17(2)3/h7-14,17,19-20,31H,1,15-16H2,2-6H3/t19-,20+/m1/s1
InChIKeyHEADLGOVHRPUHS-UXHICEINSA-N
XLogP6.14
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.10
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292795) is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HEADLGOVHRPUHS-UXHICEINSA-N. The full InChI is InChI=1S/C32H33ClF2N6O3/c1-7-25(42)39-15-20(6)40(16-19(39)5)29-22-14-23(33)27(21-10-8-9-11-24(21)44-31(34)35)37-30(22)41(32(43)38-29)28-18(4)12-13-36-26(28)17(2)3/h7-14,17,19-20,31H,1,15-16H2,2-6H3/t19-,20+/m1/s1.
What are the key properties of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 623.10 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).