N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide

C21H20N6O3 — CID 11200526

IUPACN-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1O
InChIInChI=1S/C21H20N6O3/c1-30-19-11-17-16(10-18(19)28)20(24-13-23-17)26-6-8-27(9-7-26)21(29)25-15-4-2-14(12-22)3-5-15/h2-5,10-11,13,28H,6-9H2,1H3,(H,25,29)
InChIKeyFJBBGBKOTRTXKF-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.57
Rot. Bonds3

About N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide

N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide (PubChem CID 11200526) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
PubChem CID11200526
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1O
InChIInChI=1S/C21H20N6O3/c1-30-19-11-17-16(10-18(19)28)20(24-13-23-17)26-6-8-27(9-7-26)21(29)25-15-4-2-14(12-22)3-5-15/h2-5,10-11,13,28H,6-9H2,1H3,(H,25,29)
InChIKeyFJBBGBKOTRTXKF-UHFFFAOYSA-N
XLogP2.57
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide (CID 11200526) is N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1O.
What is the InChIKey of N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide?
The InChIKey is FJBBGBKOTRTXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-30-19-11-17-16(10-18(19)28)20(24-13-23-17)26-6-8-27(9-7-26)21(29)25-15-4-2-14(12-22)3-5-15/h2-5,10-11,13,28H,6-9H2,1H3,(H,25,29).
What are the key properties of N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 11200526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).