2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid

C23H22N6O5 — CID 11190431

IUPAC2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC(=O)O
InChIInChI=1S/C23H22N6O5/c1-33-19-11-18-17(10-20(19)34-13-21(30)31)22(26-14-25-18)28-6-8-29(9-7-28)23(32)27-16-4-2-15(12-24)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,27,32)(H,30,31)
InChIKeyPYKIKNQSEGQCGL-UHFFFAOYSA-N
MW462.47 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid

2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid (PubChem CID 11190431) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
PubChem CID11190431
Molecular FormulaC23H22N6O5
Molecular Weight462.47 g/mol
Exact Mass462.17
IUPAC Name2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC(=O)O
InChIInChI=1S/C23H22N6O5/c1-33-19-11-18-17(10-20(19)34-13-21(30)31)22(26-14-25-18)28-6-8-29(9-7-28)23(32)27-16-4-2-15(12-24)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,27,32)(H,30,31)
InChIKeyPYKIKNQSEGQCGL-UHFFFAOYSA-N
XLogP2.33
TPSA140.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
6-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoic acid
CID 11599238
N-(4-cyanophenyl)-4-(6-hydroxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 11200526
N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10918068
N-(4-cyanophenyl)-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]piperazine-1-carboxamide
CID 10907383
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10118413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid?
The IUPAC name of 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid (CID 11190431) is 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC(=O)O.
What is the InChIKey of 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid?
The InChIKey is PYKIKNQSEGQCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-33-19-11-18-17(10-20(19)34-13-21(30)31)22(26-14-25-18)28-6-8-29(9-7-28)23(32)27-16-4-2-15(12-24)3-5-16/h2-5,10-11,14H,6-9,13H2,1H3,(H,27,32)(H,30,31).
What are the key properties of 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid?
2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid has a molecular weight of 462.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid is sourced from PubChem (CID 11190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).