N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H29N11O2 — CID 170627645

About N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 170627645) has the molecular formula C30H29N11O2 and a molecular weight of 575.64 g/mol. Its IUPAC name is N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 170627645
• Molecular Formula: C30H29N11O2
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.25
• IUPAC Name: N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: C[C@@H]1CN(c2cc(-c3ccccc3O)nnc2N)[C@@H](C)CN1c1ccnc(C#CCNC(=O)c2cc3ncccn3n2)n1
• InChI: InChI=1S/C30H29N11O2/c1-19-18-40(20(2)17-39(19)24-15-22(36-37-29(24)31)21-7-3-4-8-25(21)42)27-10-13-32-26(35-27)9-5-11-34-30(43)23-16-28-33-12-6-14-41(28)38-23/h3-4,6-8,10,12-16,19-20,42H,11,17-18H2,1-2H3,(H2,31,37)(H,34,43)/t19-,20+/m0/s1
• InChIKey: DTMPRCVKUVGNQR-VQTJNVASSA-N
• XLogP: 2.15
• TPSA: 163.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	2.15
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-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 170627645) is N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H]1CN(c2cc(-c3ccccc3O)nnc2N)[C@@H](C)CN1c1ccnc(C#CCNC(=O)c2cc3ncccn3n2)n1.

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

The InChIKey is DTMPRCVKUVGNQR-VQTJNVASSA-N. The full InChI is InChI=1S/C30H29N11O2/c1-19-18-40(20(2)17-39(19)24-15-22(36-37-29(24)31)21-7-3-4-8-25(21)42)27-10-13-32-26(35-27)9-5-11-34-30(43)23-16-28-33-12-6-14-41(28)38-23/h3-4,6-8,10,12-16,19-20,42H,11,17-18H2,1-2H3,(H2,31,37)(H,34,43)/t19-,20+/m0/s1.

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

N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 575.64 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2R,5S)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 170627645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).