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

C23H24ClFN8O2 — CID 69297496

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)cc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C23H24ClFN8O2/c1-23(2,3)33-11-13(10-28-33)29-22(35)30-18-7-14(16(24)8-17(18)25)15-6-12-9-27-21(26-4)31-19(12)32(5)20(15)34/h6-11H,1-5H3,(H,26,27,31)(H2,29,30,35)
InChIKeyPOWLMLSRWKIZTD-UHFFFAOYSA-N
MW498.95 g/mol
LogP4.43
Rot. Bonds4

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

1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69297496) has the molecular formula C23H24ClFN8O2 and a molecular weight of 498.95 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID69297496
Molecular FormulaC23H24ClFN8O2
Molecular Weight498.95 g/mol
Exact Mass498.17
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)cc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C23H24ClFN8O2/c1-23(2,3)33-11-13(10-28-33)29-22(35)30-18-7-14(16(24)8-17(18)25)15-6-12-9-27-21(26-4)31-19(12)32(5)20(15)34/h6-11H,1-5H3,(H,26,27,31)(H2,29,30,35)
InChIKeyPOWLMLSRWKIZTD-UHFFFAOYSA-N
XLogP4.43
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69297496) is 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(F)cc3Cl)c(=O)n(C)c2n1.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is POWLMLSRWKIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN8O2/c1-23(2,3)33-11-13(10-28-33)29-22(35)30-18-7-14(16(24)8-17(18)25)15-6-12-9-27-21(26-4)31-19(12)32(5)20(15)34/h6-11H,1-5H3,(H,26,27,31)(H2,29,30,35).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 498.95 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69297496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).