(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide

C19H20ClN5O2 — CID 71574280

IUPAC(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIInChI=1S/C19H20ClN5O2/c1-10(26)16(21)18(27)23-9-11-3-2-4-12(7-11)13-5-6-14-15(8-13)24-19(20)25-17(14)22/h2-8,10,16,26H,9,21H2,1H3,(H,23,27)(H2,22,24,25)/t10-,16+/m1/s1
InChIKeyYAOLHMOKRGWWOB-HWPZZCPQSA-N
MW385.86 g/mol
LogP1.86
Rot. Bonds5

About (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide

(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide (PubChem CID 71574280) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide
PubChem CID71574280
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
InChIInChI=1S/C19H20ClN5O2/c1-10(26)16(21)18(27)23-9-11-3-2-4-12(7-11)13-5-6-14-15(8-13)24-19(20)25-17(14)22/h2-8,10,16,26H,9,21H2,1H3,(H,23,27)(H2,22,24,25)/t10-,16+/m1/s1
InChIKeyYAOLHMOKRGWWOB-HWPZZCPQSA-N
XLogP1.86
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide (CID 71574280) is (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide is C[C@@H](O)[C@H](N)C(=O)NCc1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1.
What is the InChIKey of (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide?
The InChIKey is YAOLHMOKRGWWOB-HWPZZCPQSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-10(26)16(21)18(27)23-9-11-3-2-4-12(7-11)13-5-6-14-15(8-13)24-19(20)25-17(14)22/h2-8,10,16,26H,9,21H2,1H3,(H,23,27)(H2,22,24,25)/t10-,16+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide?
(2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide has a molecular weight of 385.86 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]methyl]-3-hydroxybutanamide is sourced from PubChem (CID 71574280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).