1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea

C26H29FN8O2 — CID 69295848

IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
SMILESCNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C26H29FN8O2/c1-26(2,3)20-12-21(35(33-20)16-8-6-15(27)7-9-16)31-25(37)30-19-11-17(19)18-10-14-13-29-24(28-4)32-22(14)34(5)23(18)36/h6-10,12-13,17,19H,11H2,1-5H3,(H,28,29,32)(H2,30,31,37)
InChIKeyDBTNRQAHQFSFFE-UHFFFAOYSA-N
MW504.57 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (PubChem CID 69295848) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
PubChem CID69295848
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
SMILESCNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(=O)n(C)c2n1
InChIInChI=1S/C26H29FN8O2/c1-26(2,3)20-12-21(35(33-20)16-8-6-15(27)7-9-16)31-25(37)30-19-11-17(19)18-10-14-13-29-24(28-4)32-22(14)34(5)23(18)36/h6-10,12-13,17,19H,11H2,1-5H3,(H,28,29,32)(H2,30,31,37)
InChIKeyDBTNRQAHQFSFFE-UHFFFAOYSA-N
XLogP3.67
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (CID 69295848) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea is CNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(F)cc3)c(=O)n(C)c2n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?
The InChIKey is DBTNRQAHQFSFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-26(2,3)20-12-21(35(33-20)16-8-6-15(27)7-9-16)31-25(37)30-19-11-17(19)18-10-14-13-29-24(28-4)32-22(14)34(5)23(18)36/h6-10,12-13,17,19H,11H2,1-5H3,(H,28,29,32)(H2,30,31,37).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea has a molecular weight of 504.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea is sourced from PubChem (CID 69295848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).