(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide

C26H31N5O2 — CID 143181775

IUPAC(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide
SMILESC[C@H](CC(=O)N(C)C1CCC(C#N)CC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C26H31N5O2/c1-18(14-25(32)30(2)21-10-8-19(16-27)9-11-21)31-17-20-15-23(12-13-24(20)29-26(31)28)33-22-6-4-3-5-7-22/h3-7,12-13,15,18-19,21H,8-11,14,17H2,1-2H3,(H2,28,29)/t18-,19?,21?/m1/s1
InChIKeyZFIWWPATYZJRPM-LWEYNCJUSA-N
MW445.57 g/mol
LogP4.56
Rot. Bonds6

About (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide

(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide (PubChem CID 143181775) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide.

Molecular Properties

Compound Name(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide
PubChem CID143181775
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide
SMILESC[C@H](CC(=O)N(C)C1CCC(C#N)CC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N
InChIInChI=1S/C26H31N5O2/c1-18(14-25(32)30(2)21-10-8-19(16-27)9-11-21)31-17-20-15-23(12-13-24(20)29-26(31)28)33-22-6-4-3-5-7-22/h3-7,12-13,15,18-19,21H,8-11,14,17H2,1-2H3,(H2,28,29)/t18-,19?,21?/m1/s1
InChIKeyZFIWWPATYZJRPM-LWEYNCJUSA-N
XLogP4.56
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide?
The IUPAC name of (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide (CID 143181775) is (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide.
What is the SMILES notation for (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide?
The canonical SMILES for (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide is C[C@H](CC(=O)N(C)C1CCC(C#N)CC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N.
What is the InChIKey of (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide?
The InChIKey is ZFIWWPATYZJRPM-LWEYNCJUSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(14-25(32)30(2)21-10-8-19(16-27)9-11-21)31-17-20-15-23(12-13-24(20)29-26(31)28)33-22-6-4-3-5-7-22/h3-7,12-13,15,18-19,21H,8-11,14,17H2,1-2H3,(H2,28,29)/t18-,19?,21?/m1/s1.
What are the key properties of (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide?
(3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide has a molecular weight of 445.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-N-(4-cyanocyclohexyl)-N-methylbutanamide is sourced from PubChem (CID 143181775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).