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

C30H28FN9O3 — CID 69294346

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

1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69294346) has the molecular formula C30H28FN9O3 and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69294346
• Molecular Formula: C30H28FN9O3
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.23
• IUPAC Name: 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5ocnc5c4)c3)c(=O)n(C)c2n1
• InChI: InChI=1S/C30H28FN9O3/c1-30(2,3)40-14-23(25(38-40)17-7-9-24-22(12-17)34-15-43-24)36-29(42)35-21-11-16(6-8-20(21)31)19-10-18-13-33-28(32-4)37-26(18)39(5)27(19)41/h6-15H,1-5H3,(H,32,33,37)(H2,35,36,42)
• InChIKey: XMFQPSYOGOQXHE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 144.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69294346) is 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cn(C(C)(C)C)nc4-c4ccc5ocnc5c4)c3)c(=O)n(C)c2n1.

What is the InChIKey of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is XMFQPSYOGOQXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-30(2,3)40-14-23(25(38-40)17-7-9-24-22(12-17)34-15-43-24)36-29(42)35-21-11-16(6-8-20(21)31)19-10-18-13-33-28(32-4)37-26(18)39(5)27(19)41/h6-15H,1-5H3,(H,32,33,37)(H2,35,36,42).

What are the key properties of 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 581.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzoxazol-5-yl)-1-tert-butylpyrazol-4-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69294346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).