1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde

C23H22ClN5O2 — CID 174460809

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3C=O)ccc12
InChIInChI=1S/C23H22ClN5O2/c24-18-5-1-16(2-6-18)4-8-22(31)29-10-9-28(19(13-29)14-30)12-17-3-7-20-21(11-17)26-15-27-23(20)25/h1-8,11,14-15,19H,9-10,12-13H2,(H2,25,26,27)/b8-4+
InChIKeyZJNOFEASPDHOAK-XBXARRHUSA-N
MW435.92 g/mol
LogP2.79
Rot. Bonds5

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde (PubChem CID 174460809) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
PubChem CID174460809
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
SMILESNc1ncnc2cc(CN3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3C=O)ccc12
InChIInChI=1S/C23H22ClN5O2/c24-18-5-1-16(2-6-18)4-8-22(31)29-10-9-28(19(13-29)14-30)12-17-3-7-20-21(11-17)26-15-27-23(20)25/h1-8,11,14-15,19H,9-10,12-13H2,(H2,25,26,27)/b8-4+
InChIKeyZJNOFEASPDHOAK-XBXARRHUSA-N
XLogP2.79
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(3-chloro-1H-indole-6-carbonyl)piperazine-2-carbaldehyde
CID 174447527
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
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
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-benzothiophen-2-yl)methyl]piperazine-2-carbaldehyde
CID 174450223
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromothiophen-2-yl)prop-2-enoyl]-3-methylpiperazine-2-carbaldehyde
CID 174461051
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 67014413
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
CID 67014961
(3R,6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(3-chlorophenyl)prop-2-enoyl]-6-methyl-3-propylpiperazin-2-one
CID 91525678
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-bromophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54472752

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde (CID 174460809) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde is Nc1ncnc2cc(CN3CCN(C(=O)/C=C/c4ccc(Cl)cc4)CC3C=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
The InChIKey is ZJNOFEASPDHOAK-XBXARRHUSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c24-18-5-1-16(2-6-18)4-8-22(31)29-10-9-28(19(13-29)14-30)12-17-3-7-20-21(11-17)26-15-27-23(20)25/h1-8,11,14-15,19H,9-10,12-13H2,(H2,25,26,27)/b8-4+.
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde has a molecular weight of 435.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 174460809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).