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

C28H27FN8O2 — CID 69294331

IUPAC1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cn(C(C)C)nc4-c4ccccc4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C28H27FN8O2/c1-16(2)37-15-23(24(35-37)17-8-6-5-7-9-17)33-28(39)32-22-13-18(10-11-21(22)29)20-12-19-14-31-27(30-3)34-25(19)36(4)26(20)38/h5-16H,1-4H3,(H,30,31,34)(H2,32,33,39)
InChIKeyCJTMSSWVFQKILM-UHFFFAOYSA-N
MW526.58 g/mol
LogP5.26
Rot. Bonds6

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

1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea (PubChem CID 69294331) has the molecular formula C28H27FN8O2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea
PubChem CID69294331
Molecular FormulaC28H27FN8O2
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cn(C(C)C)nc4-c4ccccc4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C28H27FN8O2/c1-16(2)37-15-23(24(35-37)17-8-6-5-7-9-17)33-28(39)32-22-13-18(10-11-21(22)29)20-12-19-14-31-27(30-3)34-25(19)36(4)26(20)38/h5-16H,1-4H3,(H,30,31,34)(H2,32,33,39)
InChIKeyCJTMSSWVFQKILM-UHFFFAOYSA-N
XLogP5.26
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea (CID 69294331) is 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cn(C(C)C)nc4-c4ccccc4)c3)c(=O)n(C)c2n1.
What is the InChIKey of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea?
The InChIKey is CJTMSSWVFQKILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2/c1-16(2)37-15-23(24(35-37)17-8-6-5-7-9-17)33-28(39)32-22-13-18(10-11-21(22)29)20-12-19-14-31-27(30-3)34-25(19)36(4)26(20)38/h5-16H,1-4H3,(H,30,31,34)(H2,32,33,39).
What are the key properties of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea?
1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea has a molecular weight of 526.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(3-phenyl-1-propan-2-ylpyrazol-4-yl)urea is sourced from PubChem (CID 69294331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).