2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H24N6O2 — CID 118003503

IUPAC2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/C=C/c1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H24N6O2/c1-3-9-18-10-7-11-19-16-21(33(27(35)22(18)19)20-12-5-4-6-13-20)17(2)30-26(34)23-24(28)31-32-15-8-14-29-25(23)32/h3-17H,1-2H3,(H2,28,31)(H,30,34)/b9-3+/t17-/m0/s1
InChIKeyZXUNWLPETOFNAZ-KQEHZQRSSA-N
MW464.53 g/mol
LogP4.14
Rot. Bonds5

About 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003503) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118003503
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC/C=C/c1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H24N6O2/c1-3-9-18-10-7-11-19-16-21(33(27(35)22(18)19)20-12-5-4-6-13-20)17(2)30-26(34)23-24(28)31-32-15-8-14-29-25(23)32/h3-17H,1-2H3,(H2,28,31)(H,30,34)/b9-3+/t17-/m0/s1
InChIKeyZXUNWLPETOFNAZ-KQEHZQRSSA-N
XLogP4.14
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003503) is 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C/C=C/c1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZXUNWLPETOFNAZ-KQEHZQRSSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-3-9-18-10-7-11-19-16-21(33(27(35)22(18)19)20-12-5-4-6-13-20)17(2)30-26(34)23-24(28)31-32-15-8-14-29-25(23)32/h3-17H,1-2H3,(H2,28,31)(H,30,34)/b9-3+/t17-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[(E)-prop-1-enyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).