(E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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

C27H31ClF2N6O3 — CID 169145683

About (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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'-methoxyspiro[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 169145683) has the molecular formula C27H31ClF2N6O3 and a molecular weight of 561.03 g/mol. Its IUPAC name is (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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'-methoxyspiro[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: 169145683
• Molecular Formula: C27H31ClF2N6O3
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.21
• IUPAC Name: (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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
• SMILES: COc1nc2c(c(N3CCCN=C(/C(Cl)=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(C(F)F)cc31)C2
• InChI: InChI=1S/C27H31ClF2N6O3/c1-35(2)25(37)22(31)21(28)20-13-36(10-4-9-32-20)24-17-14-39-27(12-19(17)33-26(34-24)38-3)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+
• InChIKey: ALHVCNXMBAJGAT-QURGRASLSA-N
• XLogP: 3.49
• TPSA: 106.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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'-methoxyspiro[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 169145683) is (E)-2-amino-3-chloro-3-[1-[5-(difluoromethyl)-2'-methoxyspiro[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'-methoxyspiro[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'-methoxyspiro[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 COc1nc2c(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'-methoxyspiro[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 ALHVCNXMBAJGAT-QURGRASLSA-N. The full InChI is InChI=1S/C27H31ClF2N6O3/c1-35(2)25(37)22(31)21(28)20-13-36(10-4-9-32-20)24-17-14-39-27(12-19(17)33-26(34-24)38-3)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'-methoxyspiro[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'-methoxyspiro[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 561.03 g/mol, XLogP of 3.49, 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'-methoxyspiro[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 169145683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).