1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea

C31H32F2N8O2 — CID 69295312

IUPAC1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cn(C(C)C)nc4-c4ccc(F)cc4)c(F)cc3C)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C31H32F2N8O2/c1-16(2)40-15-26(27(39-40)19-7-9-21(32)10-8-19)37-31(43)36-25-13-22(18(5)11-24(25)33)23-12-20-14-35-30(34-6)38-28(20)41(17(3)4)29(23)42/h7-17H,1-6H3,(H,34,35,38)(H2,36,37,43)
InChIKeyUWVNXJKCQJPRPX-UHFFFAOYSA-N
MW586.65 g/mol
LogP6.76
Rot. Bonds7

About 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea

1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea (PubChem CID 69295312) has the molecular formula C31H32F2N8O2 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea
PubChem CID69295312
Molecular FormulaC31H32F2N8O2
Molecular Weight586.65 g/mol
Exact Mass586.26
IUPAC Name1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cn(C(C)C)nc4-c4ccc(F)cc4)c(F)cc3C)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C31H32F2N8O2/c1-16(2)40-15-26(27(39-40)19-7-9-21(32)10-8-19)37-31(43)36-25-13-22(18(5)11-24(25)33)23-12-20-14-35-30(34-6)38-28(20)41(17(3)4)29(23)42/h7-17H,1-6H3,(H,34,35,38)(H2,36,37,43)
InChIKeyUWVNXJKCQJPRPX-UHFFFAOYSA-N
XLogP6.76
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea (CID 69295312) is 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4cn(C(C)C)nc4-c4ccc(F)cc4)c(F)cc3C)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea?
The InChIKey is UWVNXJKCQJPRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N8O2/c1-16(2)40-15-26(27(39-40)19-7-9-21(32)10-8-19)37-31(43)36-25-13-22(18(5)11-24(25)33)23-12-20-14-35-30(34-6)38-28(20)41(17(3)4)29(23)42/h7-17H,1-6H3,(H,34,35,38)(H2,36,37,43).
What are the key properties of 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea?
1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea has a molecular weight of 586.65 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]urea is sourced from PubChem (CID 69295312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).