6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

C21H24ClFN4O2 — CID 158916337

IUPAC6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCl.Cn1c(=O)c(Cc2ccccc2F)cc2cnc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H23FN4O2.ClH/c1-26-19-15(11-14(20(26)28)10-13-4-2-3-5-18(13)22)12-23-21(25-19)24-16-6-8-17(27)9-7-16;/h2-5,11-12,16-17,27H,6-10H2,1H3,(H,23,24,25);1H
InChIKeyJLKROEGRAKBACG-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.20
Rot. Bonds4

About 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 158916337) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID158916337
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCl.Cn1c(=O)c(Cc2ccccc2F)cc2cnc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H23FN4O2.ClH/c1-26-19-15(11-14(20(26)28)10-13-4-2-3-5-18(13)22)12-23-21(25-19)24-16-6-8-17(27)9-7-16;/h2-5,11-12,16-17,27H,6-10H2,1H3,(H,23,24,25);1H
InChIKeyJLKROEGRAKBACG-UHFFFAOYSA-N
XLogP3.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 158916337) is 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is Cl.Cn1c(=O)c(Cc2ccccc2F)cc2cnc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is JLKROEGRAKBACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.ClH/c1-26-19-15(11-14(20(26)28)10-13-4-2-3-5-18(13)22)12-23-21(25-19)24-16-6-8-17(27)9-7-16;/h2-5,11-12,16-17,27H,6-10H2,1H3,(H,23,24,25);1H.
What are the key properties of 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 418.90 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 158916337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).