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

C29H30FN9O3 — CID 69295135

IUPAC1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cnoc4)c3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C29H30FN9O3/c1-15(2)39-24-17(11-33-27(31-6)38-24)9-19(25(39)40)16-7-8-20(30)21(10-16)35-28(41)36-22-13-32-26(29(3,4)5)37-23(22)18-12-34-42-14-18/h7-15H,1-6H3,(H,31,33,38)(H2,35,36,41)
InChIKeyIMPPIBHZCCQQHS-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.61
Rot. Bonds6

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

1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69295135) has the molecular formula C29H30FN9O3 and a molecular weight of 571.62 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID69295135
Molecular FormulaC29H30FN9O3
Molecular Weight571.62 g/mol
Exact Mass571.25
IUPAC Name1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cnoc4)c3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C29H30FN9O3/c1-15(2)39-24-17(11-33-27(31-6)38-24)9-19(25(39)40)16-7-8-20(30)21(10-16)35-28(41)36-22-13-32-26(29(3,4)5)37-23(22)18-12-34-42-14-18/h7-15H,1-6H3,(H,31,33,38)(H2,35,36,41)
InChIKeyIMPPIBHZCCQQHS-UHFFFAOYSA-N
XLogP5.61
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69295135) is 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cnoc4)c3)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is IMPPIBHZCCQQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O3/c1-15(2)39-24-17(11-33-27(31-6)38-24)9-19(25(39)40)16-7-8-20(30)21(10-16)35-28(41)36-22-13-32-26(29(3,4)5)37-23(22)18-12-34-42-14-18/h7-15H,1-6H3,(H,31,33,38)(H2,35,36,41).
What are the key properties of 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 571.62 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(1,2-oxazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69295135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).