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

C32H35FN6O3 — CID 149192066

IUPAC4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-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(-c4ccccc4CO)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H35FN6O3/c1-7-26(41)37-15-21(6)38(16-20(37)5)30-24-14-25(33)28(23-11-9-8-10-22(23)17-40)35-31(24)39(32(42)36-30)29-19(4)12-13-34-27(29)18(2)3/h7-14,18,20-21,40H,1,15-17H2,2-6H3/t20-,21+/m1/s1
InChIKeyXDAKAEMHDVNNBC-RTWAWAEBSA-N
MW570.67 g/mol
LogP4.52
Rot. Bonds6

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

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 149192066) has the molecular formula C32H35FN6O3 and a molecular weight of 570.67 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID149192066
Molecular FormulaC32H35FN6O3
Molecular Weight570.67 g/mol
Exact Mass570.28
IUPAC Name4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-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(-c4ccccc4CO)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H35FN6O3/c1-7-26(41)37-15-21(6)38(16-20(37)5)30-24-14-25(33)28(23-11-9-8-10-22(23)17-40)35-31(24)39(32(42)36-30)29-19(4)12-13-34-27(29)18(2)3/h7-14,18,20-21,40H,1,15-17H2,2-6H3/t20-,21+/m1/s1
InChIKeyXDAKAEMHDVNNBC-RTWAWAEBSA-N
XLogP4.52
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
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 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 149192066) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-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(-c4ccccc4CO)c(F)cc23)C[C@H]1C.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is XDAKAEMHDVNNBC-RTWAWAEBSA-N. The full InChI is InChI=1S/C32H35FN6O3/c1-7-26(41)37-15-21(6)38(16-20(37)5)30-24-14-25(33)28(23-11-9-8-10-22(23)17-40)35-31(24)39(32(42)36-30)29-19(4)12-13-34-27(29)18(2)3/h7-14,18,20-21,40H,1,15-17H2,2-6H3/t20-,21+/m1/s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 570.67 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-[2-(hydroxymethyl)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 149192066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).