1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

C33H35F2N5O3 — CID 162662381

IUPAC1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIInChI=1S/C33H35F2N5O3/c1-7-26(42)38-14-15-39(20(6)17-38)32-23-16-36-29(27-24(34)12-9-13-25(27)41)28(35)31(23)40(33(43)37-32)30-21(18(2)3)10-8-11-22(30)19(4)5/h7-13,16,18-20,41H,1,14-15,17H2,2-6H3/t20-/m0/s1
InChIKeyXIZZNOJBCRUFPP-FQEVSTJZSA-N
MW587.67 g/mol
LogP5.90
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one

1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (PubChem CID 162662381) has the molecular formula C33H35F2N5O3 and a molecular weight of 587.67 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
PubChem CID162662381
Molecular FormulaC33H35F2N5O3
Molecular Weight587.67 g/mol
Exact Mass587.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1
InChIInChI=1S/C33H35F2N5O3/c1-7-26(42)38-14-15-39(20(6)17-38)32-23-16-36-29(27-24(34)12-9-13-25(27)41)28(35)31(23)40(33(43)37-32)30-21(18(2)3)10-8-11-22(30)19(4)5/h7-13,16,18-20,41H,1,14-15,17H2,2-6H3/t20-/m0/s1
InChIKeyXIZZNOJBCRUFPP-FQEVSTJZSA-N
XLogP5.90
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 55.90
H-Bond Donors ≤ 51
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 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one (CID 162662381) is 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cccc3C(C)C)c3c(F)c(-c4c(O)cccc4F)ncc23)[C@@H](C)C1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is XIZZNOJBCRUFPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H35F2N5O3/c1-7-26(42)38-14-15-39(20(6)17-38)32-23-16-36-29(27-24(34)12-9-13-25(27)41)28(35)31(23)40(33(43)37-32)30-21(18(2)3)10-8-11-22(30)19(4)5/h7-13,16,18-20,41H,1,14-15,17H2,2-6H3/t20-/m0/s1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one?
1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 587.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 162662381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).