1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde

C25H24ClN5OS — CID 174447629

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)cc5)s4)CC3C=O)ccc12
InChIInChI=1S/C25H24ClN5OS/c26-19-4-2-18(3-5-19)24-8-6-21(33-24)14-30-9-10-31(20(13-30)15-32)12-17-1-7-22-23(11-17)28-16-29-25(22)27/h1-8,11,15-16,20H,9-10,12-14H2,(H2,27,28,29)
InChIKeyAPCBLYDEHJNVTA-UHFFFAOYSA-N
MW478.02 g/mol
LogP4.48
Rot. Bonds6

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde (PubChem CID 174447629) has the molecular formula C25H24ClN5OS and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
PubChem CID174447629
Molecular FormulaC25H24ClN5OS
Molecular Weight478.02 g/mol
Exact Mass477.14
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)cc5)s4)CC3C=O)ccc12
InChIInChI=1S/C25H24ClN5OS/c26-19-4-2-18(3-5-19)24-8-6-21(33-24)14-30-9-10-31(20(13-30)15-32)12-17-1-7-22-23(11-17)28-16-29-25(22)27/h1-8,11,15-16,20H,9-10,12-14H2,(H2,27,28,29)
InChIKeyAPCBLYDEHJNVTA-UHFFFAOYSA-N
XLogP4.48
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 175240582
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174460809
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
CID 175240518
1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
CID 174415010
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
CID 174452082
7-[[4-[3-(4-chlorophenyl)prop-2-ynyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 174415094
(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-1H-indol-2-yl)methyl]-6-(morpholin-4-ylmethyl)piperazine-2-carbaldehyde
CID 174460823

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde (CID 174447629) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)cc5)s4)CC3C=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde?
The InChIKey is APCBLYDEHJNVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS/c26-19-4-2-18(3-5-19)24-8-6-21(33-24)14-30-9-10-31(20(13-30)15-32)12-17-1-7-22-23(11-17)28-16-29-25(22)27/h1-8,11,15-16,20H,9-10,12-14H2,(H2,27,28,29).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde has a molecular weight of 478.02 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174447629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).