2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile

C25H27N5O3 — CID 76901094

IUPAC2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile
SMILESCOc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c(C#N)c1
InChIInChI=1S/C25H27N5O3/c1-31-18-6-7-21(17(12-18)15-26)29-8-10-30(11-9-29)25-19-13-22(32-2)23(33-3)14-20(19)27-24(28-25)16-4-5-16/h6-7,12-14,16H,4-5,8-11H2,1-3H3
InChIKeyIFWDNQLVFWFJLO-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.73
Rot. Bonds6

About 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile

2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile (PubChem CID 76901094) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile
PubChem CID76901094
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile
SMILESCOc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c(C#N)c1
InChIInChI=1S/C25H27N5O3/c1-31-18-6-7-21(17(12-18)15-26)29-8-10-30(11-9-29)25-19-13-22(32-2)23(33-3)14-20(19)27-24(28-25)16-4-5-16/h6-7,12-14,16H,4-5,8-11H2,1-3H3
InChIKeyIFWDNQLVFWFJLO-UHFFFAOYSA-N
XLogP3.73
TPSA83.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile?
The IUPAC name of 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile (CID 76901094) is 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile.
What is the SMILES notation for 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile?
The canonical SMILES for 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile is COc1ccc(N2CCN(c3nc(C4CC4)nc4cc(OC)c(OC)cc34)CC2)c(C#N)c1.
What is the InChIKey of 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile?
The InChIKey is IFWDNQLVFWFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-31-18-6-7-21(17(12-18)15-26)29-8-10-30(11-9-29)25-19-13-22(32-2)23(33-3)14-20(19)27-24(28-25)16-4-5-16/h6-7,12-14,16H,4-5,8-11H2,1-3H3.
What are the key properties of 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile?
2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-5-methoxybenzonitrile is sourced from PubChem (CID 76901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).