1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea

C22H24ClFN6O2 — CID 68986330

IUPAC1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NC4CCCCC4)c(F)cc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C22H24ClFN6O2/c1-25-21-26-11-12-8-15(20(31)30(2)19(12)29-21)14-9-18(17(24)10-16(14)23)28-22(32)27-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,25,26,29)(H2,27,28,32)
InChIKeyOSBWTGKHMHUFSQ-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea

1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea (PubChem CID 68986330) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea
PubChem CID68986330
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea
SMILESCNc1ncc2cc(-c3cc(NC(=O)NC4CCCCC4)c(F)cc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C22H24ClFN6O2/c1-25-21-26-11-12-8-15(20(31)30(2)19(12)29-21)14-9-18(17(24)10-16(14)23)28-22(32)27-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,25,26,29)(H2,27,28,32)
InChIKeyOSBWTGKHMHUFSQ-UHFFFAOYSA-N
XLogP4.28
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea (CID 68986330) is 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea is CNc1ncc2cc(-c3cc(NC(=O)NC4CCCCC4)c(F)cc3Cl)c(=O)n(C)c2n1.
What is the InChIKey of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea?
The InChIKey is OSBWTGKHMHUFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-25-21-26-11-12-8-15(20(31)30(2)19(12)29-21)14-9-18(17(24)10-16(14)23)28-22(32)27-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,25,26,29)(H2,27,28,32).
What are the key properties of 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea?
1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea has a molecular weight of 458.93 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 68986330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).