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

C32H34ClFN6O2 — CID 147989486

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H34ClFN6O2/c1-7-21-13-14-35-27(18(3)4)29(21)40-31-23(15-24(33)28(36-31)22-11-9-10-12-25(22)34)30(37-32(40)42)39-17-19(5)38(16-20(39)6)26(41)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20+/m1/s1
InChIKeyIUTYFXDKUWHIEU-UXHICEINSA-N
MW589.12 g/mol
LogP5.93
Rot. Bonds6

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

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 147989486) has the molecular formula C32H34ClFN6O2 and a molecular weight of 589.12 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID147989486
Molecular FormulaC32H34ClFN6O2
Molecular Weight589.12 g/mol
Exact Mass588.24
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H34ClFN6O2/c1-7-21-13-14-35-27(18(3)4)29(21)40-31-23(15-24(33)28(36-31)22-11-9-10-12-25(22)34)30(37-32(40)42)39-17-19(5)38(16-20(39)6)26(41)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20+/m1/s1
InChIKeyIUTYFXDKUWHIEU-UXHICEINSA-N
XLogP5.93
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 147989486) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CC)ccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is IUTYFXDKUWHIEU-UXHICEINSA-N. The full InChI is InChI=1S/C32H34ClFN6O2/c1-7-21-13-14-35-27(18(3)4)29(21)40-31-23(15-24(33)28(36-31)22-11-9-10-12-25(22)34)30(37-32(40)42)39-17-19(5)38(16-20(39)6)26(41)8-2/h8-15,18-20H,2,7,16-17H2,1,3-6H3/t19-,20+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 589.12 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-2-propan-2-yl-3-pyridinyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 147989486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).