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

C23H27N9O2S — CID 69295866

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

1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (PubChem CID 69295866) has the molecular formula C23H27N9O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
• PubChem CID: 69295866
• Molecular Formula: C23H27N9O2S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
• SMILES: CNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3cncs3)c(=O)n(C)c2n1
• InChI: InChI=1S/C23H27N9O2S/c1-23(2,3)16-8-17(32(30-16)18-10-25-11-35-18)28-22(34)27-15-7-13(15)14-6-12-9-26-21(24-4)29-19(12)31(5)20(14)33/h6,8-11,13,15H,7H2,1-5H3,(H,24,26,29)(H2,27,28,34)
• InChIKey: HWFFQIGMIGETIV-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 131.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)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-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (CID 69295866) is 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)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-(1,3-thiazol-5-yl)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-(1,3-thiazol-5-yl)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-c3cncs3)c(=O)n(C)c2n1.

What is the InChIKey of 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

The InChIKey is HWFFQIGMIGETIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2S/c1-23(2,3)16-8-17(32(30-16)18-10-25-11-35-18)28-22(34)27-15-7-13(15)14-6-12-9-26-21(24-4)29-19(12)31(5)20(14)33/h6,8-11,13,15H,7H2,1-5H3,(H,24,26,29)(H2,27,28,34).

What are the key properties of 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea has a molecular weight of 493.60 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(1,3-thiazol-5-yl)pyrazol-5-yl]-3-[2-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea is sourced from PubChem (CID 69295866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).