(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde

C27H33N7O2 — CID 174460595

IUPAC(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
SMILESCCCC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1ccc(N)nc1C
InChIInChI=1S/C27H33N7O2/c1-3-4-5-23-24(16-35)33(15-19-6-9-21-22(14-19)30-17-31-27(21)29)12-13-34(23)26(36)11-8-20-7-10-25(28)32-18(20)2/h6-11,14,16-17,23-24H,3-5,12-13,15H2,1-2H3,(H2,28,32)(H2,29,30,31)/t23-,24?/m0/s1
InChIKeyNTDVJDPSHWLYFD-UXMRNZNESA-N
MW487.61 g/mol
LogP2.98
Rot. Bonds8

About (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde

(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde (PubChem CID 174460595) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
PubChem CID174460595
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
SMILESCCCC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1ccc(N)nc1C
InChIInChI=1S/C27H33N7O2/c1-3-4-5-23-24(16-35)33(15-19-6-9-21-22(14-19)30-17-31-27(21)29)12-13-34(23)26(36)11-8-20-7-10-25(28)32-18(20)2/h6-11,14,16-17,23-24H,3-5,12-13,15H2,1-2H3,(H2,28,32)(H2,29,30,31)/t23-,24?/m0/s1
InChIKeyNTDVJDPSHWLYFD-UXMRNZNESA-N
XLogP2.98
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
CID 67013914
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461004
(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-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
CID 174452082
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174460809
(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
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174447763
(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-(4-bromophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54472752
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
4-[3-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-(methoxymethyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 91373845
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde?
The IUPAC name of (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde (CID 174460595) is (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde.
What is the SMILES notation for (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde?
The canonical SMILES for (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde is CCCC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1ccc(N)nc1C.
What is the InChIKey of (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde?
The InChIKey is NTDVJDPSHWLYFD-UXMRNZNESA-N. The full InChI is InChI=1S/C27H33N7O2/c1-3-4-5-23-24(16-35)33(15-19-6-9-21-22(14-19)30-17-31-27(21)29)12-13-34(23)26(36)11-8-20-7-10-25(28)32-18(20)2/h6-11,14,16-17,23-24H,3-5,12-13,15H2,1-2H3,(H2,28,32)(H2,29,30,31)/t23-,24?/m0/s1.
What are the key properties of (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde?
(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde has a molecular weight of 487.61 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).