(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C27H31ClF2N6O2S — CID 176703989

IUPAC(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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)COC1(CCc3ccc(C(F)F)cc31)C2
InChIInChI=1S/C27H31ClF2N6O2S/c1-35(2)25(37)22(31)21(28)20-13-36(10-4-9-32-20)24-17-14-38-27(12-19(17)33-26(34-24)39-3)8-7-15-5-6-16(23(29)30)11-18(15)27/h5-6,11,23H,4,7-10,12-14,31H2,1-3H3/b22-21+
InChIKeyZRWNJMRWSNKQGE-QURGRASLSA-N
MW577.10 g/mol
LogP4.20
Rot. Bonds5

About (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176703989) has the molecular formula C27H31ClF2N6O2S and a molecular weight of 577.10 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
PubChem CID176703989
Molecular FormulaC27H31ClF2N6O2S
Molecular Weight577.10 g/mol
Exact Mass576.19
IUPAC Name(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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)COC1(CCc3ccc(C(F)F)cc31)C2
InChIInChI=1S/C27H31ClF2N6O2S/c1-35(2)25(37)22(31)21(28)20-13-36(10-4-9-32-20)24-17-14-38-27(12-19(17)33-26(34-24)39-3)8-7-15-5-6-16(23(29)30)11-18(15)27/h5-6,11,23H,4,7-10,12-14,31H2,1-3H3/b22-21+
InChIKeyZRWNJMRWSNKQGE-QURGRASLSA-N
XLogP4.20
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.10
LogP ≤ 54.20
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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176703989) is (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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)COC1(CCc3ccc(C(F)F)cc31)C2.
What is the InChIKey of (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is ZRWNJMRWSNKQGE-QURGRASLSA-N. The full InChI is InChI=1S/C27H31ClF2N6O2S/c1-35(2)25(37)22(31)21(28)20-13-36(10-4-9-32-20)24-17-14-38-27(12-19(17)33-26(34-24)39-3)8-7-15-5-6-16(23(29)30)11-18(15)27/h5-6,11,23H,4,7-10,12-14,31H2,1-3H3/b22-21+.
What are the key properties of (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?
(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 577.10 g/mol, XLogP of 4.20, 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-[5-(difluoromethyl)-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176703989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).