2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C27H22N10O2 — CID 121259476

About 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 121259476) has the molecular formula C27H22N10O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 121259476
• Molecular Formula: C27H22N10O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nc2cccnn12)c1cc2ncc(C#Cc3cnn(C)c3)n2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H22N10O2/c1-17(32-26(38)24-25(28)33-22-9-6-12-30-37(22)24)21-13-23-29-15-20(11-10-18-14-31-34(2)16-18)36(23)27(39)35(21)19-7-4-3-5-8-19/h3-9,12-17H,28H2,1-2H3,(H,32,38)/t17-/m0/s1
• InChIKey: MMCZEAASIKEDJR-KRWDZBQOSA-N
• XLogP: 1.73
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
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-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 121259476) is 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@H](NC(=O)c1c(N)nc2cccnn12)c1cc2ncc(C#Cc3cnn(C)c3)n2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is MMCZEAASIKEDJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N10O2/c1-17(32-26(38)24-25(28)33-22-9-6-12-30-37(22)24)21-13-23-29-15-20(11-10-18-14-31-34(2)16-18)36(23)27(39)35(21)19-7-4-3-5-8-19/h3-9,12-17H,28H2,1-2H3,(H,32,38)/t17-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenylimidazo[1,2-c]pyrimidin-7-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 121259476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).