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

C28H26F2N8O2 — CID 69297113

IUPAC1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(F)c4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C28H26F2N8O2/c1-15(2)22-13-24(38(36-22)19-7-5-6-18(29)12-19)34-28(40)33-23-11-16(8-9-21(23)30)20-10-17-14-32-27(31-3)35-25(17)37(4)26(20)39/h5-15H,1-4H3,(H,31,32,35)(H2,33,34,40)
InChIKeyQOJFJPSGMGSZCD-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.27
Rot. Bonds6

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

1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 69297113) has the molecular formula C28H26F2N8O2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
PubChem CID69297113
Molecular FormulaC28H26F2N8O2
Molecular Weight544.57 g/mol
Exact Mass544.21
IUPAC Name1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(F)c4)c3)c(=O)n(C)c2n1
InChIInChI=1S/C28H26F2N8O2/c1-15(2)22-13-24(38(36-22)19-7-5-6-18(29)12-19)34-28(40)33-23-11-16(8-9-21(23)30)20-10-17-14-32-27(31-3)35-25(17)37(4)26(20)39/h5-15H,1-4H3,(H,31,32,35)(H2,33,34,40)
InChIKeyQOJFJPSGMGSZCD-UHFFFAOYSA-N
XLogP5.27
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.27
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-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea (CID 69297113) is 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-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-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(F)c4)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-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The InChIKey is QOJFJPSGMGSZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2/c1-15(2)22-13-24(38(36-22)19-7-5-6-18(29)12-19)34-28(40)33-23-11-16(8-9-21(23)30)20-10-17-14-32-27(31-3)35-25(17)37(4)26(20)39/h5-15H,1-4H3,(H,31,32,35)(H2,33,34,40).
What are the key properties of 1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea?
1-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 544.57 g/mol, XLogP of 5.27, 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-[1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 69297113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).