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

C26H29Cl2F3N6O2S — CID 178025445

IUPAC(E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCSc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)n1)COC(c1cc(C)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C26H29Cl2F3N6O2S/c1-13-8-14(20(16(27)9-13)26(29,30)31)19-10-17-15(12-39-19)23(35-25(34-17)40-4)37-7-5-6-33-18(11-37)21(28)22(32)24(38)36(2)3/h8-9,19H,5-7,10-12,32H2,1-4H3/b22-21+
InChIKeyOEYZAEHPJDYSFI-QURGRASLSA-N
MW617.53 g/mol
LogP5.14
Rot. Bonds5

About (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 178025445) has the molecular formula C26H29Cl2F3N6O2S and a molecular weight of 617.53 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID178025445
Molecular FormulaC26H29Cl2F3N6O2S
Molecular Weight617.53 g/mol
Exact Mass616.14
IUPAC Name(E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
SMILESCSc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)n1)COC(c1cc(C)cc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C26H29Cl2F3N6O2S/c1-13-8-14(20(16(27)9-13)26(29,30)31)19-10-17-15(12-39-19)23(35-25(34-17)40-4)37-7-5-6-33-18(11-37)21(28)22(32)24(38)36(2)3/h8-9,19H,5-7,10-12,32H2,1-4H3/b22-21+
InChIKeyOEYZAEHPJDYSFI-QURGRASLSA-N
XLogP5.14
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 178025445) is (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CSc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)n1)COC(c1cc(C)cc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is OEYZAEHPJDYSFI-QURGRASLSA-N. The full InChI is InChI=1S/C26H29Cl2F3N6O2S/c1-13-8-14(20(16(27)9-13)26(29,30)31)19-10-17-15(12-39-19)23(35-25(34-17)40-4)37-7-5-6-33-18(11-37)21(28)22(32)24(38)36(2)3/h8-9,19H,5-7,10-12,32H2,1-4H3/b22-21+.
What are the key properties of (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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 617.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-chloro-3-[1-[7-[3-chloro-5-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[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 178025445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).