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

C24H25N5OS — CID 175240582

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
SMILESCc1ccc2sc(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(C=O)C3)cc2c1
InChIInChI=1S/C24H25N5OS/c1-16-2-5-23-18(8-16)10-20(31-23)13-28-6-7-29(19(12-28)14-30)11-17-3-4-21-22(9-17)26-15-27-24(21)25/h2-5,8-10,14-15,19H,6-7,11-13H2,1H3,(H2,25,26,27)
InChIKeyUIHNQPZKFNJMDM-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.62
Rot. Bonds5

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

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde (PubChem CID 175240582) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
PubChem CID175240582
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
SMILESCc1ccc2sc(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(C=O)C3)cc2c1
InChIInChI=1S/C24H25N5OS/c1-16-2-5-23-18(8-16)10-20(31-23)13-28-6-7-29(19(12-28)14-30)11-17-3-4-21-22(9-17)26-15-27-24(21)25/h2-5,8-10,14-15,19H,6-7,11-13H2,1H3,(H2,25,26,27)
InChIKeyUIHNQPZKFNJMDM-UHFFFAOYSA-N
XLogP3.62
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.62
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-(4-chlorophenyl)thiophen-2-yl]methyl]piperazine-2-carbaldehyde
CID 174447629
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]piperazine-2-carbaldehyde
CID 174447547
(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-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
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-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(methoxymethyl)piperazin-2-one
CID 67013567
1-[(4-aminoquinazolin-7-yl)methyl]-4-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527
1-methyl-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine
CID 117185318
1-[(4-aminoquinazolin-6-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carbaldehyde
CID 174415010
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde (CID 175240582) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde is Cc1ccc2sc(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(C=O)C3)cc2c1.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
The InChIKey is UIHNQPZKFNJMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-2-5-23-18(8-16)10-20(31-23)13-28-6-7-29(19(12-28)14-30)11-17-3-4-21-22(9-17)26-15-27-24(21)25/h2-5,8-10,14-15,19H,6-7,11-13H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde has a molecular weight of 431.57 g/mol, XLogP of 3.62, 5 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-methyl-1-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 175240582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).