N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C28H29N7O3S — CID 163945998

About N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 163945998) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• PubChem CID: 163945998
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide
• SMILES: CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C6C(S)C67CCOC7)c5=O)cc4)CC3)nc21
• InChI: InChI=1S/C28H29N7O3S/c1-16(2)35-24-18(12-31-35)11-30-23(32-24)25(36)33-28(7-8-28)19-5-3-17(4-6-19)20-13-29-15-34(26(20)37)21-22(39)27(21)9-10-38-14-27/h3-6,11-13,15-16,21-22,39H,7-10,14H2,1-2H3,(H,33,36)
• InChIKey: RVCOODGBRGXBHC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 116.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 163945998) is N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)n1ncc2cnc(C(=O)NC3(c4ccc(-c5cncn(C6C(S)C67CCOC7)c5=O)cc4)CC3)nc21.

What is the InChIKey of N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

The InChIKey is RVCOODGBRGXBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-16(2)35-24-18(12-31-35)11-30-23(32-24)25(36)33-28(7-8-28)19-5-3-17(4-6-19)20-13-29-15-34(26(20)37)21-22(39)27(21)9-10-38-14-27/h3-6,11-13,15-16,21-22,39H,7-10,14H2,1-2H3,(H,33,36).

What are the key properties of N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide?

N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[6-oxo-1-(2-sulfanyl-6-oxaspiro[2.4]heptan-1-yl)pyrimidin-5-yl]phenyl]cyclopropyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163945998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).