6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one

C25H21ClFN5O2 — CID 153292295

IUPAC6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(O)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C25H21ClFN5O2/c1-12(2)18-22(19(13(3)4)30-11-29-18)32-24-15(23(33)21(28-5)25(32)34)10-16(26)20(31-24)14-8-6-7-9-17(14)27/h6-13,33H,1-4H3
InChIKeyZBNRUGMZWUPDIT-UHFFFAOYSA-N
MW477.93 g/mol
LogP6.14
Rot. Bonds4

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one (PubChem CID 153292295) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
PubChem CID153292295
Molecular FormulaC25H21ClFN5O2
Molecular Weight477.93 g/mol
Exact Mass477.14
IUPAC Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(O)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C25H21ClFN5O2/c1-12(2)18-22(19(13(3)4)30-11-29-18)32-24-15(23(33)21(28-5)25(32)34)10-16(26)20(31-24)14-8-6-7-9-17(14)27/h6-13,33H,1-4H3
InChIKeyZBNRUGMZWUPDIT-UHFFFAOYSA-N
XLogP6.14
TPSA85.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235508
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235843
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254588
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542379
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542380
8-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 162645467
6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-fluoro-2-pyridinyl)-1-methyl-1,5-naphthyridin-2-one
CID 59334709
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-fluoro-2-pyridinyl)-1-methyl-1,8-naphthyridin-2-one
CID 59334718
6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(6-fluoro-2-pyridinyl)-1-methyl-1,7-naphthyridin-2-one
CID 59334762
1-[5-Chloro-2-(5-methyl-2-propan-2-ylpyrimidin-4-yl)-4-pyridinyl]-4-[(4-fluorophenyl)methoxy]-3,6-dimethylpyridin-2-one
CID 67777475
6-Chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 137542382
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 138461032

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one (CID 153292295) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The canonical SMILES for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one is [C-]#[N+]c1c(O)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.
What is the InChIKey of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
The InChIKey is ZBNRUGMZWUPDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-12(2)18-22(19(13(3)4)30-11-29-18)32-24-15(23(33)21(28-5)25(32)34)10-16(26)20(31-24)14-8-6-7-9-17(14)27/h6-13,33H,1-4H3.
What are the key properties of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one?
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one has a molecular weight of 477.93 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-hydroxy-3-isocyano-1,8-naphthyridin-2-one is sourced from PubChem (CID 153292295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).