[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C21H21N7OS — CID 78898970

IUPAC[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESNc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)nc2ccccc12
InChIInChI=1S/C21H21N7OS/c22-20-14-4-1-2-5-15(14)23-19(24-20)13-27-7-9-28(10-8-27)21(29)17-12-16(25-26-17)18-6-3-11-30-18/h1-6,11-12H,7-10,13H2,(H,25,26)(H2,22,23,24)
InChIKeySWSVLBYPQVOYDO-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.62
Rot. Bonds4

About [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 78898970) has the molecular formula C21H21N7OS and a molecular weight of 419.51 g/mol. Its IUPAC name is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID78898970
Molecular FormulaC21H21N7OS
Molecular Weight419.51 g/mol
Exact Mass419.15
IUPAC Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESNc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)nc2ccccc12
InChIInChI=1S/C21H21N7OS/c22-20-14-4-1-2-5-15(14)23-19(24-20)13-27-7-9-28(10-8-27)21(29)17-12-16(25-26-17)18-6-3-11-30-18/h1-6,11-12H,7-10,13H2,(H,25,26)(H2,22,23,24)
InChIKeySWSVLBYPQVOYDO-UHFFFAOYSA-N
XLogP2.62
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78903013
[4-[(4-amino-7-chloroquinazolin-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 118755332
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19514981
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]-(4-pyrazol-1-ylphenyl)methanone
CID 33120801
N-benzyl-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
CID 78887605
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 55746218
[4-(2-methylphenyl)piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 46856970
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78880496

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 78898970) is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is Nc1nc(CN2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)nc2ccccc12.
What is the InChIKey of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is SWSVLBYPQVOYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7OS/c22-20-14-4-1-2-5-15(14)23-19(24-20)13-27-7-9-28(10-8-27)21(29)17-12-16(25-26-17)18-6-3-11-30-18/h1-6,11-12H,7-10,13H2,(H,25,26)(H2,22,23,24).
What are the key properties of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 419.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 78898970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).