N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C33H33N11O2 — CID 170627878

About N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 170627878) has the molecular formula C33H33N11O2 and a molecular weight of 615.70 g/mol. Its IUPAC name is N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 170627878
• Molecular Formula: C33H33N11O2
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCCC2(CCN(c3ccnc(C#CCNC(=O)c4cc5ncccn5n4)n3)CC2)C1
• InChI: InChI=1S/C33H33N11O2/c34-31-26(20-24(39-40-31)23-6-1-2-7-27(23)45)43-16-4-10-33(22-43)11-18-42(19-12-33)29-9-15-35-28(38-29)8-3-13-37-32(46)25-21-30-36-14-5-17-44(30)41-25/h1-2,5-7,9,14-15,17,20-21,45H,4,10-13,16,18-19,22H2,(H2,34,40)(H,37,46)
• InChIKey: AYVSPHXLZSKGKV-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 163.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 170627878) is N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is Nc1nnc(-c2ccccc2O)cc1N1CCCC2(CCN(c3ccnc(C#CCNC(=O)c4cc5ncccn5n4)n3)CC2)C1.

What is the InChIKey of N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is AYVSPHXLZSKGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N11O2/c34-31-26(20-24(39-40-31)23-6-1-2-7-27(23)45)43-16-4-10-33(22-43)11-18-42(19-12-33)29-9-15-35-28(38-29)8-3-13-37-32(46)25-21-30-36-14-5-17-44(30)41-25/h1-2,5-7,9,14-15,17,20-21,45H,4,10-13,16,18-19,22H2,(H2,34,40)(H,37,46).

What are the key properties of N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 615.70 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,9-diazaspiro[5.5]undecan-9-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 170627878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).