2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine

C30H30N8O3S — CID 167426595

About 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 167426595) has the molecular formula C30H30N8O3S and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 167426595
• Molecular Formula: C30H30N8O3S
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine
• SMILES: O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N4CCC5(CCCO5)CC4)c(C#Cc4cccnc4)cn3)n2)cn1
• InChI: InChI=1S/C30H30N8O3S/c39-42(40,25-6-7-25)38-21-24(20-34-38)29-32-13-8-27(36-29)35-28-17-26(37-14-10-30(11-15-37)9-2-16-41-30)23(19-33-28)5-4-22-3-1-12-31-18-22/h1,3,8,12-13,17-21,25H,2,6-7,9-11,14-16H2,(H,32,33,35,36)
• InChIKey: DOMVDVUSZSMXMP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine (CID 167426595) is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N4CCC5(CCCO5)CC4)c(C#Cc4cccnc4)cn3)n2)cn1.

What is the InChIKey of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is DOMVDVUSZSMXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3S/c39-42(40,25-6-7-25)38-21-24(20-34-38)29-32-13-8-27(36-29)35-28-17-26(37-14-10-30(11-15-37)9-2-16-41-30)23(19-33-28)5-4-22-3-1-12-31-18-22/h1,3,8,12-13,17-21,25H,2,6-7,9-11,14-16H2,(H,32,33,35,36).

What are the key properties of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine?

2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 582.69 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 167426595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).