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

C31H31ClF2N6O3 — CID 146254560

IUPAC6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OCF)ccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClF2N6O3/c1-6-25(41)38-11-12-39(19(5)15-38)29-22-14-23(32)27(21-13-20(43-16-33)7-8-24(21)34)36-30(22)40(31(42)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,15-16H2,2-5H3/t19-/m0/s1
InChIKeyHPWFPVCVKQLYSW-IBGZPJMESA-N
MW609.08 g/mol
LogP5.60
Rot. Bonds7

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

6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254560) has the molecular formula C31H31ClF2N6O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254560
Molecular FormulaC31H31ClF2N6O3
Molecular Weight609.08 g/mol
Exact Mass608.21
IUPAC Name6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OCF)ccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClF2N6O3/c1-6-25(41)38-11-12-39(19(5)15-38)29-22-14-23(32)27(21-13-20(43-16-33)7-8-24(21)34)36-30(22)40(31(42)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,15-16H2,2-5H3/t19-/m0/s1
InChIKeyHPWFPVCVKQLYSW-IBGZPJMESA-N
XLogP5.60
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 55.60
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-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254560) is 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OCF)ccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HPWFPVCVKQLYSW-IBGZPJMESA-N. The full InChI is InChI=1S/C31H31ClF2N6O3/c1-6-25(41)38-11-12-39(19(5)15-38)29-22-14-23(32)27(21-13-20(43-16-33)7-8-24(21)34)36-30(22)40(31(42)37-29)28-18(4)9-10-35-26(28)17(2)3/h6-10,13-14,17,19H,1,11-12,15-16H2,2-5H3/t19-/m0/s1.
What are the key properties of 6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-[2-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 609.08 g/mol, XLogP of 5.60, 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-fluoro-5-(fluoromethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).