2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide

About 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide

2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 147474759) has the molecular formula C30H26N9O2+ and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

Compound Name	2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide
PubChem CID	147474759
Molecular Formula	C30H26N9O2+
Molecular Weight	544.60 g/mol
Exact Mass	544.22
IUPAC Name	2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide
SMILES	Cc1cc[n+]2[nH]c(N)c(C(=O)NC(C)c3nc4cccc(C#Cc5cnn(C)c5)c4c(=O)n3-c3ccccc3)c2n1
InChI	InChI=1S/C30H25N9O2/c1-18-14-15-38-28(33-18)25(26(31)36-38)29(40)34-19(2)27-35-23-11-7-8-21(13-12-20-16-32-37(3)17-20)24(23)30(41)39(27)22-9-5-4-6-10-22/h4-11,14-17,19H,1-3H3,(H3,31,34,36,40)/p+1
InChIKey	QRVYCOMYVVKORR-UHFFFAOYSA-O
XLogP	2.36
TPSA	140.61 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide (CID 147474759) is 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide is Cc1cc[n+]2[nH]c(N)c(C(=O)NC(C)c3nc4cccc(C#Cc5cnn(C)c5)c4c(=O)n3-c3ccccc3)c2n1.

What is the InChIKey of 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is QRVYCOMYVVKORR-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25N9O2/c1-18-14-15-38-28(33-18)25(26(31)36-38)29(40)34-19(2)27-35-23-11-7-8-21(13-12-20-16-32-37(3)17-20)24(23)30(41)39(27)22-9-5-4-6-10-22/h4-11,14-17,19H,1-3H3,(H3,31,34,36,40)/p+1.

What are the key properties of 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide?

2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 544.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 147474759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).