2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone

C38H37ClN14O5 — CID 158527314

About 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone

2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone (PubChem CID 158527314) has the molecular formula C38H37ClN14O5 and a molecular weight of 805.26 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone
• PubChem CID: 158527314
• Molecular Formula: C38H37ClN14O5
• Molecular Weight: 805.26 g/mol
• Exact Mass: 804.28
• IUPAC Name: 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone
• SMILES: CC(=O)c1c(N)n[nH]c1N.Cc1ccn2nc(N)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2n1.Cc1ccn2nc(N)c(C(=O)O)c2n1
• InChI: InChI=1S/C25H21ClN6O2.C8H8N4O2.C5H8N4O/c1-14-11-12-31-23(28-14)21(22(27)30-31)24(33)29-15(2)19-13-16-7-6-10-18(26)20(16)25(34)32(19)17-8-4-3-5-9-17;1-4-2-3-12-7(10-4)5(8(13)14)6(9)11-12;1-2(10)3-4(6)8-9-5(3)7/h3-13,15H,1-2H3,(H2,27,30)(H,29,33);2-3H,1H3,(H2,9,11)(H,13,14);1H3,(H5,6,7,8,9)/t15-;;/m0../s1
• InChIKey: HMYDABYVWZHHAU-CKUXDGONSA-N
• XLogP: 4.16
• TPSA: 298.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.26
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone?

The IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone (CID 158527314) is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone.

What is the SMILES notation for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone?

The canonical SMILES for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone is CC(=O)c1c(N)n[nH]c1N.Cc1ccn2nc(N)c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2n1.Cc1ccn2nc(N)c(C(=O)O)c2n1.

What is the InChIKey of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone?

The InChIKey is HMYDABYVWZHHAU-CKUXDGONSA-N. The full InChI is InChI=1S/C25H21ClN6O2.C8H8N4O2.C5H8N4O/c1-14-11-12-31-23(28-14)21(22(27)30-31)24(33)29-15(2)19-13-16-7-6-10-18(26)20(16)25(34)32(19)17-8-4-3-5-9-17;1-4-2-3-12-7(10-4)5(8(13)14)6(9)11-12;1-2(10)3-4(6)8-9-5(3)7/h3-13,15H,1-2H3,(H2,27,30)(H,29,33);2-3H,1H3,(H2,9,11)(H,13,14);1H3,(H5,6,7,8,9)/t15-;;/m0../s1.

What are the key properties of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone?

2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone has a molecular weight of 805.26 g/mol, XLogP of 4.16, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-(3,5-diamino-1H-pyrazol-4-yl)ethanone is sourced from PubChem (CID 158527314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).