2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H29N7O5 — CID 122417192

IUPAC2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(CCNC(=O)[C@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N7O5/c1-18(35-30(41)26-27(32)36-37-16-6-14-33-28(26)37)22-17-20-8-5-7-19(13-15-34-29(40)23-11-12-24(39)43-23)25(20)31(42)38(22)21-9-3-2-4-10-21/h2-10,14,16-18,23H,11-13,15H2,1H3,(H2,32,36)(H,34,40)(H,35,41)/t18-,23+/m0/s1
InChIKeyNAURYNVGGRVIKB-FDDCHVKYSA-N
MW579.62 g/mol
LogP2.47
Rot. Bonds8

About 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122417192) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122417192
Molecular FormulaC31H29N7O5
Molecular Weight579.62 g/mol
Exact Mass579.22
IUPAC Name2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(CCNC(=O)[C@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H29N7O5/c1-18(35-30(41)26-27(32)36-37-16-6-14-33-28(26)37)22-17-20-8-5-7-19(13-15-34-29(40)23-11-12-24(39)43-23)25(20)31(42)38(22)21-9-3-2-4-10-21/h2-10,14,16-18,23H,11-13,15H2,1H3,(H2,32,36)(H,34,40)(H,35,41)/t18-,23+/m0/s1
InChIKeyNAURYNVGGRVIKB-FDDCHVKYSA-N
XLogP2.47
TPSA162.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122417192) is 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(CCNC(=O)[C@H]3CCC(=O)O3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NAURYNVGGRVIKB-FDDCHVKYSA-N. The full InChI is InChI=1S/C31H29N7O5/c1-18(35-30(41)26-27(32)36-37-16-6-14-33-28(26)37)22-17-20-8-5-7-19(13-15-34-29(40)23-11-12-24(39)43-23)25(20)31(42)38(22)21-9-3-2-4-10-21/h2-10,14,16-18,23H,11-13,15H2,1H3,(H2,32,36)(H,34,40)(H,35,41)/t18-,23+/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 579.62 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-[1-oxo-8-[2-[[(2R)-5-oxooxolane-2-carbonyl]amino]ethyl]-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122417192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).