2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile

C27H24N6OS — CID 37129585

IUPAC2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C27H24N6OS/c28-17-19-7-1-5-11-23(19)35-24-12-6-3-9-21(24)27(34)33-15-13-32(14-16-33)18-25-30-22-10-4-2-8-20(22)26(29)31-25/h1-12H,13-16,18H2,(H2,29,30,31)
InChIKeyBOYCEONRNCIINV-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.19
Rot. Bonds5

About 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile

2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile (PubChem CID 37129585) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
PubChem CID37129585
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC Name2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C27H24N6OS/c28-17-19-7-1-5-11-23(19)35-24-12-6-3-9-21(24)27(34)33-15-13-32(14-16-33)18-25-30-22-10-4-2-8-20(22)26(29)31-25/h1-12H,13-16,18H2,(H2,29,30,31)
InChIKeyBOYCEONRNCIINV-UHFFFAOYSA-N
XLogP4.19
TPSA99.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-ethylpiperazine-1-carbonyl)phenyl]sulfanylbenzonitrile
CID 78774161
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 33120529
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 37131059
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 37132593
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 33120801
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
2-[2-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile
CID 43007397
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 167806447

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The IUPAC name of 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile (CID 37129585) is 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The canonical SMILES for 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile is N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1.
What is the InChIKey of 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
The InChIKey is BOYCEONRNCIINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c28-17-19-7-1-5-11-23(19)35-24-12-6-3-9-21(24)27(34)33-15-13-32(14-16-33)18-25-30-22-10-4-2-8-20(22)26(29)31-25/h1-12H,13-16,18H2,(H2,29,30,31).
What are the key properties of 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile?
2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile has a molecular weight of 480.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 37129585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).