(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

C25H20Cl3N7O — CID 110194643

IUPAC(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNc1nc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3Cl)cnc2n1
InChIInChI=1S/C25H20Cl3N7O/c26-16-4-1-15(2-5-16)3-8-21(36)34-9-11-35(12-10-34)24-22-23(32-25(29)33-24)30-14-20(31-22)18-7-6-17(27)13-19(18)28/h1-8,13-14H,9-12H2,(H2,29,30,32,33)/b8-3+
InChIKeyQHJBFJPFLRZCCI-FPYGCLRLSA-N
MW540.84 g/mol
LogP4.99
Rot. Bonds4

About (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 110194643) has the molecular formula C25H20Cl3N7O and a molecular weight of 540.84 g/mol. Its IUPAC name is (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID110194643
Molecular FormulaC25H20Cl3N7O
Molecular Weight540.84 g/mol
Exact Mass539.08
IUPAC Name(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESNc1nc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3Cl)cnc2n1
InChIInChI=1S/C25H20Cl3N7O/c26-16-4-1-15(2-5-16)3-8-21(36)34-9-11-35(12-10-34)24-22-23(32-25(29)33-24)30-14-20(31-22)18-7-6-17(27)13-19(18)28/h1-8,13-14H,9-12H2,(H2,29,30,32,33)/b8-3+
InChIKeyQHJBFJPFLRZCCI-FPYGCLRLSA-N
XLogP4.99
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.84
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide
CID 110194609
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
6-(2-amino-5-chlorophenyl)-4-morpholin-4-ylpteridin-2-amine
CID 68777194
4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 55993904
4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]-N-(3-ethylphenyl)piperazine-1-carboxamide
CID 110194603
(E)-3-(4-chlorophenyl)-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122343110
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 108771347
(2-chlorophenyl) 4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazine-1-carboxylate
CID 11329883
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122343559
2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenol
CID 135617046
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 110194643) is (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is Nc1nc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)c2nc(-c3ccc(Cl)cc3Cl)cnc2n1.
What is the InChIKey of (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is QHJBFJPFLRZCCI-FPYGCLRLSA-N. The full InChI is InChI=1S/C25H20Cl3N7O/c26-16-4-1-15(2-5-16)3-8-21(36)34-9-11-35(12-10-34)24-22-23(32-25(29)33-24)30-14-20(31-22)18-7-6-17(27)13-19(18)28/h1-8,13-14H,9-12H2,(H2,29,30,32,33)/b8-3+.
What are the key properties of (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 540.84 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 110194643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).