7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine

C22H22ClN5 — CID 174415094

IUPAC7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1ncnc2cc(CN3CCN(CC#Cc4ccc(Cl)cc4)CC3)ccc12
InChIInChI=1S/C22H22ClN5/c23-19-6-3-17(4-7-19)2-1-9-27-10-12-28(13-11-27)15-18-5-8-20-21(14-18)25-16-26-22(20)24/h3-8,14,16H,9-13,15H2,(H2,24,25,26)
InChIKeyQVBDHJVVKOIAQK-UHFFFAOYSA-N
MW391.91 g/mol
LogP3.03
Rot. Bonds3

About 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine

7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine (PubChem CID 174415094) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine
PubChem CID174415094
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine
SMILESNc1ncnc2cc(CN3CCN(CC#Cc4ccc(Cl)cc4)CC3)ccc12
InChIInChI=1S/C22H22ClN5/c23-19-6-3-17(4-7-19)2-1-9-27-10-12-28(13-11-27)15-18-5-8-20-21(14-18)25-16-26-22(20)24/h3-8,14,16H,9-13,15H2,(H2,24,25,26)
InChIKeyQVBDHJVVKOIAQK-UHFFFAOYSA-N
XLogP3.03
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
7-[[4-[3-(5-bromothiophen-2-yl)prop-2-enyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 141012316
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
4-[3-(4-chlorophenyl)prop-2-ynyl]piperazine-1-sulfonamide
CID 71924160
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
CID 174447629
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-methylpiperazin-2-one
CID 54143172
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 174450223
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzothiazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174415058
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The IUPAC name of 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine (CID 174415094) is 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine.
What is the SMILES notation for 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The canonical SMILES for 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine is Nc1ncnc2cc(CN3CCN(CC#Cc4ccc(Cl)cc4)CC3)ccc12.
What is the InChIKey of 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine?
The InChIKey is QVBDHJVVKOIAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c23-19-6-3-17(4-7-19)2-1-9-27-10-12-28(13-11-27)15-18-5-8-20-21(14-18)25-16-26-22(20)24/h3-8,14,16H,9-13,15H2,(H2,24,25,26).
What are the key properties of 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine?
7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine has a molecular weight of 391.91 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine is sourced from PubChem (CID 174415094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).