2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C29H30N6 — CID 10322116

IUPAC2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2
InChIInChI=1S/C29H30N6/c30-21-24-25-13-7-8-15-35(25)27-26(24)31-28(23-11-5-2-6-12-23)32-29(27)34-19-17-33(18-20-34)16-14-22-9-3-1-4-10-22/h1-6,9-12H,7-8,13-20H2
InChIKeyWAVIUTGGWQJYMD-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.67
Rot. Bonds5

About 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 10322116) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID10322116
Molecular FormulaC29H30N6
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2
InChIInChI=1S/C29H30N6/c30-21-24-25-13-7-8-15-35(25)27-26(24)31-28(23-11-5-2-6-12-23)32-29(27)34-19-17-33(18-20-34)16-14-22-9-3-1-4-10-22/h1-6,9-12H,7-8,13-20H2
InChIKeyWAVIUTGGWQJYMD-UHFFFAOYSA-N
XLogP4.67
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 10322116) is 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2.
What is the InChIKey of 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is WAVIUTGGWQJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6/c30-21-24-25-13-7-8-15-35(25)27-26(24)31-28(23-11-5-2-6-12-23)32-29(27)34-19-17-33(18-20-34)16-14-22-9-3-1-4-10-22/h1-6,9-12H,7-8,13-20H2.
What are the key properties of 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 462.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 10322116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).