6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C21H23F2N5O2 — CID 20626919

IUPAC6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(F)cc1F)c1cc2cnc(NC3CCC(O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H23F2N5O2/c1-27(17-8-3-13(22)10-16(17)23)18-9-12-11-24-21(26-19(12)28(2)20(18)30)25-14-4-6-15(29)7-5-14/h3,8-11,14-15,29H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyXNRMUTMVBAEDPK-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.09
Rot. Bonds4

About 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626919) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626919
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCN(c1ccc(F)cc1F)c1cc2cnc(NC3CCC(O)CC3)nc2n(C)c1=O
InChIInChI=1S/C21H23F2N5O2/c1-27(17-8-3-13(22)10-16(17)23)18-9-12-11-24-21(26-19(12)28(2)20(18)30)25-14-4-6-15(29)7-5-14/h3,8-11,14-15,29H,4-7H2,1-2H3,(H,24,25,26)
InChIKeyXNRMUTMVBAEDPK-UHFFFAOYSA-N
XLogP3.09
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 20626919) is 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one is CN(c1ccc(F)cc1F)c1cc2cnc(NC3CCC(O)CC3)nc2n(C)c1=O.
What is the InChIKey of 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XNRMUTMVBAEDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-27(17-8-3-13(22)10-16(17)23)18-9-12-11-24-21(26-19(12)28(2)20(18)30)25-14-4-6-15(29)7-5-14/h3,8-11,14-15,29H,4-7H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 415.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluoro-N-methylanilino)-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).