(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one

C24H25ClN6O3 — CID 67014961

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C24H25ClN6O3/c1-2-3-20-24(34)30(13-16-4-6-17-19(11-16)28-14-29-22(17)26)8-9-31(20)21(32)7-5-15-10-18(25)23(33)27-12-15/h4-7,10-12,14,20H,2-3,8-9,13H2,1H3,(H,27,33)(H2,26,28,29)/t20-/m0/s1
InChIKeyLEHWJMLTKDRSDM-FQEVSTJZSA-N
MW480.96 g/mol
LogP2.61
Rot. Bonds6

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one (PubChem CID 67014961) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
PubChem CID67014961
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one
SMILESCCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1c[nH]c(=O)c(Cl)c1
InChIInChI=1S/C24H25ClN6O3/c1-2-3-20-24(34)30(13-16-4-6-17-19(11-16)28-14-29-22(17)26)8-9-31(20)21(32)7-5-15-10-18(25)23(33)27-12-15/h4-7,10-12,14,20H,2-3,8-9,13H2,1H3,(H,27,33)(H2,26,28,29)/t20-/m0/s1
InChIKeyLEHWJMLTKDRSDM-FQEVSTJZSA-N
XLogP2.61
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 87236465
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 54008677
4-[(E)-3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazin-2-one
CID 67013914
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(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-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(hydroxymethyl)piperazin-2-one
CID 67014427
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
(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-(6-hydroxynaphthalene-2-carbonyl)-3-propylpiperazin-2-one
CID 67014712
2-[(2S)-4-[(4-aminoquinazolin-7-yl)methyl]-1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 139944792

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one?
The IUPAC name of (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) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one is CCC[C@H]1C(=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)C=Cc1c[nH]c(=O)c(Cl)c1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one?
The InChIKey is LEHWJMLTKDRSDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-2-3-20-24(34)30(13-16-4-6-17-19(11-16)28-14-29-22(17)26)8-9-31(20)21(32)7-5-15-10-18(25)23(33)27-12-15/h4-7,10-12,14,20H,2-3,8-9,13H2,1H3,(H,27,33)(H2,26,28,29)/t20-/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one has a molecular weight of 480.96 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chloro-6-oxo-1H-pyridin-3-yl)prop-2-enoyl]-3-propylpiperazin-2-one is sourced from PubChem (CID 67014961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).