(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide

C22H22N6O2 — CID 139436664

IUPAC(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide
SMILESCCc1cc(-c2cc(NC(=O)[C@@H](O)c3ccccc3)nn2C)cc2cnc(N)nc12
InChIInChI=1S/C22H22N6O2/c1-3-13-9-15(10-16-12-24-22(23)26-19(13)16)17-11-18(27-28(17)2)25-21(30)20(29)14-7-5-4-6-8-14/h4-12,20,29H,3H2,1-2H3,(H2,23,24,26)(H,25,27,30)/t20-/m0/s1
InChIKeyNEIJELFHAXNAGA-FQEVSTJZSA-N
MW402.46 g/mol
LogP2.85
Rot. Bonds5

About (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide

(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide (PubChem CID 139436664) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide
PubChem CID139436664
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide
SMILESCCc1cc(-c2cc(NC(=O)[C@@H](O)c3ccccc3)nn2C)cc2cnc(N)nc12
InChIInChI=1S/C22H22N6O2/c1-3-13-9-15(10-16-12-24-22(23)26-19(13)16)17-11-18(27-28(17)2)25-21(30)20(29)14-7-5-4-6-8-14/h4-12,20,29H,3H2,1-2H3,(H2,23,24,26)(H,25,27,30)/t20-/m0/s1
InChIKeyNEIJELFHAXNAGA-FQEVSTJZSA-N
XLogP2.85
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide (CID 139436664) is (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide is CCc1cc(-c2cc(NC(=O)[C@@H](O)c3ccccc3)nn2C)cc2cnc(N)nc12.
What is the InChIKey of (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide?
The InChIKey is NEIJELFHAXNAGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-13-9-15(10-16-12-24-22(23)26-19(13)16)17-11-18(27-28(17)2)25-21(30)20(29)14-7-5-4-6-8-14/h4-12,20,29H,3H2,1-2H3,(H2,23,24,26)(H,25,27,30)/t20-/m0/s1.
What are the key properties of (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide?
(2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide has a molecular weight of 402.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 139436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).