6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C23H23ClN6O3 — CID 90467066

IUPAC6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCC(O)CO)c2n1
InChIInChI=1S/C23H23ClN6O3/c1-13-9-26-11-20(28-13)14-3-4-17(19(24)8-14)18-7-15-10-27-23(25-2)29-21(15)30(22(18)33)6-5-16(32)12-31/h3-4,7-11,16,31-32H,5-6,12H2,1-2H3,(H,25,27,29)
InChIKeyWBSGDOYVOZRZTM-UHFFFAOYSA-N
MW466.93 g/mol
LogP2.66
Rot. Bonds7

About 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90467066) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90467066
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCC(O)CO)c2n1
InChIInChI=1S/C23H23ClN6O3/c1-13-9-26-11-20(28-13)14-3-4-17(19(24)8-14)18-7-15-10-27-23(25-2)29-21(15)30(22(18)33)6-5-16(32)12-31/h3-4,7-11,16,31-32H,5-6,12H2,1-2H3,(H,25,27,29)
InChIKeyWBSGDOYVOZRZTM-UHFFFAOYSA-N
XLogP2.66
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 90467066) is 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is CNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CCC(O)CO)c2n1.
What is the InChIKey of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WBSGDOYVOZRZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-13-9-26-11-20(28-13)14-3-4-17(19(24)8-14)18-7-15-10-27-23(25-2)29-21(15)30(22(18)33)6-5-16(32)12-31/h3-4,7-11,16,31-32H,5-6,12H2,1-2H3,(H,25,27,29).
What are the key properties of 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 466.93 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-(3,4-dihydroxybutyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90467066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).