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

C30H28FN9O2S — CID 69295415

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

1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69295415) has the molecular formula C30H28FN9O2S and a molecular weight of 597.68 g/mol. Its IUPAC name is 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69295415
• Molecular Formula: C30H28FN9O2S
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.21
• IUPAC Name: 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-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)Nc4cc(C(C)(C)C)nn4-c4ccc5scnc5c4)c3)c(=O)n(C)c2n1
• InChI: InChI=1S/C30H28FN9O2S/c1-30(2,3)24-13-25(40(38-24)18-7-9-23-22(12-18)34-15-43-23)36-29(42)35-21-11-16(6-8-20(21)31)19-10-17-14-33-28(32-4)37-26(17)39(5)27(19)41/h6-15H,1-5H3,(H,32,33,37)(H2,35,36,42)
• InChIKey: WIXRZXPDCWXYRV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 131.65 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	597.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69295415) is 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-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-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-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)Nc4cc(C(C)(C)C)nn4-c4ccc5scnc5c4)c3)c(=O)n(C)c2n1.

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

The InChIKey is WIXRZXPDCWXYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O2S/c1-30(2,3)24-13-25(40(38-24)18-7-9-23-22(12-18)34-15-43-23)36-29(42)35-21-11-16(6-8-20(21)31)19-10-17-14-33-28(32-4)37-26(17)39(5)27(19)41/h6-15H,1-5H3,(H,32,33,37)(H2,35,36,42).

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

1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 597.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzothiazol-5-yl)-3-tert-butylpyrazol-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69295415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).