(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde

C23H26ClN5O2S — CID 174452082

IUPAC(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
SMILESCC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C23H26ClN5O2S/c1-2-19-20(13-30)28(12-15-3-6-17-18(11-15)26-14-27-23(17)25)9-10-29(19)22(31)8-5-16-4-7-21(24)32-16/h3-4,6-7,11,13-14,19-20H,2,5,8-10,12H2,1H3,(H2,25,26,27)/t19-,20?/m0/s1
InChIKeyKABHLOINERDICG-XJDOXCRVSA-N
MW472.01 g/mol
LogP3.55
Rot. Bonds7

About (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde (PubChem CID 174452082) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
PubChem CID174452082
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde
SMILESCC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)CCc1ccc(Cl)s1
InChIInChI=1S/C23H26ClN5O2S/c1-2-19-20(13-30)28(12-15-3-6-17-18(11-15)26-14-27-23(17)25)9-10-29(19)22(31)8-5-16-4-7-21(24)32-16/h3-4,6-7,11,13-14,19-20H,2,5,8-10,12H2,1H3,(H2,25,26,27)/t19-,20?/m0/s1
InChIKeyKABHLOINERDICG-XJDOXCRVSA-N
XLogP3.55
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.55
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

(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazine-2-carbaldehyde
CID 174461004
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-propylpiperazin-2-one
CID 69027239
(5-chlorothiophen-2-yl) (2S)-4-[(4-aminoquinazolin-7-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 139904196
(3S)-4-[3-(6-amino-2-methyl-3-pyridinyl)prop-2-enoyl]-1-[(4-aminoquinazolin-7-yl)methyl]-3-butylpiperazine-2-carbaldehyde
CID 174460595
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)prop-2-enyl]-3-ethylpiperazin-2-one
CID 54470512
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(3,5-dichlorothiophen-2-yl)oxyacetyl]-3-ethylpiperazin-2-one
CID 69027210
(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-[2-(5-chlorothiophen-2-yl)oxyacetyl]-3-[(dimethylamino)methyl]piperazin-2-one
CID 67013906
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-3-(methoxymethyl)piperazin-2-one
CID 69024939
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(5-chlorothiophen-2-yl)oxyethyl]-3-(methoxymethyl)piperazin-2-one
CID 57025919
1-[(4-aminoquinolin-7-yl)methyl]-4-[(6-chloronaphthalen-2-yl)methyl]-3-ethylpiperazine-2-carbaldehyde
CID 174447621

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde?
The IUPAC name of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde (CID 174452082) is (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde.
What is the SMILES notation for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde?
The canonical SMILES for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde is CC[C@H]1C(C=O)N(Cc2ccc3c(N)ncnc3c2)CCN1C(=O)CCc1ccc(Cl)s1.
What is the InChIKey of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde?
The InChIKey is KABHLOINERDICG-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-2-19-20(13-30)28(12-15-3-6-17-18(11-15)26-14-27-23(17)25)9-10-29(19)22(31)8-5-16-4-7-21(24)32-16/h3-4,6-7,11,13-14,19-20H,2,5,8-10,12H2,1H3,(H2,25,26,27)/t19-,20?/m0/s1.
What are the key properties of (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde?
(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde has a molecular weight of 472.01 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propanoyl]-3-ethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).