(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol

C16H19N5O2 — CID 165021169

IUPAC(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol
SMILESC[C@@H](O)[C@@H](CO)Nc1nc(N)nc2cc(C3=CC=NC3)ccc12
InChIInChI=1S/C16H19N5O2/c1-9(23)14(8-22)19-15-12-3-2-10(11-4-5-18-7-11)6-13(12)20-16(17)21-15/h2-6,9,14,22-23H,7-8H2,1H3,(H3,17,19,20,21)/t9-,14-/m1/s1
InChIKeyLELCSCGVCAOPSS-YMTOWFKASA-N
MW313.36 g/mol
LogP0.83
Rot. Bonds5

About (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol

(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol (PubChem CID 165021169) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol.

Molecular Properties

Compound Name(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol
PubChem CID165021169
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol
SMILESC[C@@H](O)[C@@H](CO)Nc1nc(N)nc2cc(C3=CC=NC3)ccc12
InChIInChI=1S/C16H19N5O2/c1-9(23)14(8-22)19-15-12-3-2-10(11-4-5-18-7-11)6-13(12)20-16(17)21-15/h2-6,9,14,22-23H,7-8H2,1H3,(H3,17,19,20,21)/t9-,14-/m1/s1
InChIKeyLELCSCGVCAOPSS-YMTOWFKASA-N
XLogP0.83
TPSA116.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol?
The IUPAC name of (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol (CID 165021169) is (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol.
What is the SMILES notation for (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol?
The canonical SMILES for (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol is C[C@@H](O)[C@@H](CO)Nc1nc(N)nc2cc(C3=CC=NC3)ccc12.
What is the InChIKey of (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol?
The InChIKey is LELCSCGVCAOPSS-YMTOWFKASA-N. The full InChI is InChI=1S/C16H19N5O2/c1-9(23)14(8-22)19-15-12-3-2-10(11-4-5-18-7-11)6-13(12)20-16(17)21-15/h2-6,9,14,22-23H,7-8H2,1H3,(H3,17,19,20,21)/t9-,14-/m1/s1.
What are the key properties of (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol?
(2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol has a molecular weight of 313.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[[2-amino-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]butane-1,3-diol is sourced from PubChem (CID 165021169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).