(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide

C24H26Cl2F3N7O4 — CID 178025690

IUPAC(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide
SMILESCOc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)O)C3)n1)COC(c1cc(N)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C24H26Cl2F3N7O4/c1-35(38)22(37)20(31)19(26)16-9-36(5-3-4-32-16)21-13-10-40-17(8-15(13)33-23(34-21)39-2)12-6-11(30)7-14(25)18(12)24(27,28)29/h6-7,17,38H,3-5,8-10,30-31H2,1-2H3/b20-19+
InChIKeyDWXIKBRMPJLGGZ-FMQUCBEESA-N
MW604.42 g/mol
LogP3.46
Rot. Bonds5

About (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide

(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide (PubChem CID 178025690) has the molecular formula C24H26Cl2F3N7O4 and a molecular weight of 604.42 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide
PubChem CID178025690
Molecular FormulaC24H26Cl2F3N7O4
Molecular Weight604.42 g/mol
Exact Mass603.14
IUPAC Name(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide
SMILESCOc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)O)C3)n1)COC(c1cc(N)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C24H26Cl2F3N7O4/c1-35(38)22(37)20(31)19(26)16-9-36(5-3-4-32-16)21-13-10-40-17(8-15(13)33-23(34-21)39-2)12-6-11(30)7-14(25)18(12)24(27,28)29/h6-7,17,38H,3-5,8-10,30-31H2,1-2H3/b20-19+
InChIKeyDWXIKBRMPJLGGZ-FMQUCBEESA-N
XLogP3.46
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide with MolForge

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Related Compounds

(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-methoxy-N-methylprop-2-enamide;1,1-difluoroethene
CID 178025330
(E)-2-amino-3-[1-[7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-cyclopropyl-N-methylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 178025647
(Z)-2-amino-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylbut-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704423
(E)-2-amino-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-thiomorpholin-4-ylprop-2-en-1-one;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704333
(E)-2-amino-3-[1-[7-[3-amino-5-bromo-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide
CID 178025828
5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025836
2-amino-3-[1-[(7R)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N,N-dimethylprop-2-enamide
CID 178025583
5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-N-methoxy-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
CID 178025590
2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 177158248
(3R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 177158389
(3S)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-methylpyrrolidin-3-ol
CID 177158220
5-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
CID 178025821

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide?
The IUPAC name of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide (CID 178025690) is (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide is COc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)O)C3)n1)COC(c1cc(N)cc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide?
The InChIKey is DWXIKBRMPJLGGZ-FMQUCBEESA-N. The full InChI is InChI=1S/C24H26Cl2F3N7O4/c1-35(38)22(37)20(31)19(26)16-9-36(5-3-4-32-16)21-13-10-40-17(8-15(13)33-23(34-21)39-2)12-6-11(30)7-14(25)18(12)24(27,28)29/h6-7,17,38H,3-5,8-10,30-31H2,1-2H3/b20-19+.
What are the key properties of (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide?
(E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide has a molecular weight of 604.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-N-hydroxy-N-methylprop-2-enamide is sourced from PubChem (CID 178025690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).