(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C28H37Cl2N7O — CID 176703687

IUPAC(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCCc1ccccc1C1Cc2nc(Cl)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1CC
InChIInChI=1S/C28H37Cl2N7O/c1-5-10-18-11-7-8-12-19(18)23-15-21-20(16-36(23)6-2)26(34-28(30)33-21)37-14-9-13-32-22(17-37)24(29)25(31)27(38)35(3)4/h7-8,11-12,23H,5-6,9-10,13-17,31H2,1-4H3/b25-24+
InChIKeyWDOSVWRYPMNTAX-OCOZRVBESA-N
MW558.56 g/mol
LogP4.35
Rot. Bonds7

About (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703687) has the molecular formula C28H37Cl2N7O and a molecular weight of 558.56 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID176703687
Molecular FormulaC28H37Cl2N7O
Molecular Weight558.56 g/mol
Exact Mass557.24
IUPAC Name(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCCCc1ccccc1C1Cc2nc(Cl)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1CC
InChIInChI=1S/C28H37Cl2N7O/c1-5-10-18-11-7-8-12-19(18)23-15-21-20(16-36(23)6-2)26(34-28(30)33-21)37-14-9-13-32-22(17-37)24(29)25(31)27(38)35(3)4/h7-8,11-12,23H,5-6,9-10,13-17,31H2,1-4H3/b25-24+
InChIKeyWDOSVWRYPMNTAX-OCOZRVBESA-N
XLogP4.35
TPSA90.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide with MolForge

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Related Compounds

2-chloro-1-[2,4-diamino-6-[2-(4-tert-butylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162643439
2-chloro-1-[2,4-diamino-6-[2-(4-propan-2-ylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162643972
2-chloro-1-[2,4-diamino-6-[2-(4-ethylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162661749
2-chloro-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162666808
2-chloro-1-[2,4-diamino-6-[2-(4-fluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162668911
2-bromo-1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162672558
2-chloro-1-[2,4-diamino-6-(2-phenylethyl)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162674647
2-chloro-1-[2,4-diamino-6-[2-(4-chlorophenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]ethanone
CID 162676206
1-[2,4-diamino-6-[2-(4-methylphenyl)ethyl]-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-5-yl]prop-2-en-1-one
CID 162663917
1-[4-(benzylamino)-2-(2-methyl-1H-inden-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 117094780
3-Chloro-1-(4-{5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-YL}piperazin-1-YL)-2,2-dimethylpropan-1-one
CID 3547231
3-Chloro-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 8064436

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703687) is (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CCCc1ccccc1C1Cc2nc(Cl)nc(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)c2CN1CC.
What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is WDOSVWRYPMNTAX-OCOZRVBESA-N. The full InChI is InChI=1S/C28H37Cl2N7O/c1-5-10-18-11-7-8-12-19(18)23-15-21-20(16-36(23)6-2)26(34-28(30)33-21)37-14-9-13-32-22(17-37)24(29)25(31)27(38)35(3)4/h7-8,11-12,23H,5-6,9-10,13-17,31H2,1-4H3/b25-24+.
What are the key properties of (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 558.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-chloro-3-[1-[2-chloro-6-ethyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).