2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118401749) has the molecular formula C30H25N9O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	118401749
Molecular Formula	C30H25N9O3
Molecular Weight	559.59 g/mol
Exact Mass	559.21
IUPAC Name	2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(CCO)c3)c2c(=O)n1-c1ccccc1
InChI	InChI=1S/C30H25N9O3/c1-19(34-29(41)25-26(31)36-38-14-6-13-32-28(25)38)27-35-23-10-5-7-21(12-11-20-17-33-37(18-20)15-16-40)24(23)30(42)39(27)22-8-3-2-4-9-22/h2-10,13-14,17-19,40H,15-16H2,1H3,(H2,31,36)(H,34,41)/t19-/m1/s1
InChIKey	HOPMFJLUSVAQKN-LJQANCHMSA-N
XLogP	2.09
TPSA	158.25 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118401749) is 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(CCO)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HOPMFJLUSVAQKN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H25N9O3/c1-19(34-29(41)25-26(31)36-38-14-6-13-32-28(25)38)27-35-23-10-5-7-21(12-11-20-17-33-37(18-20)15-16-40)24(23)30(42)39(27)22-8-3-2-4-9-22/h2-10,13-14,17-19,40H,15-16H2,1H3,(H2,31,36)(H,34,41)/t19-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 559.59 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118401749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).