N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide

C27H27N7O3 — CID 10918068

IUPACN-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1cccc1
InChIInChI=1S/C27H27N7O3/c1-36-24-16-22-23(17-25(24)37-15-14-32-8-2-3-9-32)29-19-30-26(22)33-10-12-34(13-11-33)27(35)31-21-6-4-20(18-28)5-7-21/h2-9,16-17,19H,10-15H2,1H3,(H,31,35)
InChIKeyMHURPLNMNOPGEC-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.74
Rot. Bonds7

About N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide

N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 10918068) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID10918068
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC NameN-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1cccc1
InChIInChI=1S/C27H27N7O3/c1-36-24-16-22-23(17-25(24)37-15-14-32-8-2-3-9-32)29-19-30-26(22)33-10-12-34(13-11-33)27(35)31-21-6-4-20(18-28)5-7-21/h2-9,16-17,19H,10-15H2,1H3,(H,31,35)
InChIKeyMHURPLNMNOPGEC-UHFFFAOYSA-N
XLogP3.74
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide (CID 10918068) is N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1cccc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is MHURPLNMNOPGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-36-24-16-22-23(17-25(24)37-15-14-32-8-2-3-9-32)29-19-30-26(22)33-10-12-34(13-11-33)27(35)31-21-6-4-20(18-28)5-7-21/h2-9,16-17,19H,10-15H2,1H3,(H,31,35).
What are the key properties of N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide?
N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[6-methoxy-7-(2-pyrrol-1-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 10918068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).