(Z)-2-amino-3-[1-[5-(difluoromethoxy)-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

C27H32F2N6O4 — CID 176703710

About (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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

(Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 176703710) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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: (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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: 176703710
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(OC(F)F)cc31)C2
• InChI: InChI=1S/C27H32F2N6O4/c1-34(2)24(36)21(30)11-17-14-35(10-4-9-31-17)23-19-15-38-27(13-22(19)32-26(33-23)37-3)8-7-16-5-6-18(12-20(16)27)39-25(28)29/h5-6,11-12,25H,4,7-10,13-15,30H2,1-3H3/b21-11-
• InChIKey: YMGLRGPGXCMFIQ-NHDPSOOVSA-N
• XLogP: 2.58
• TPSA: 115.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 176703710) is (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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=C(\N)C(=O)N(C)C)C3)n1)COC1(CCc3ccc(OC(F)F)cc31)C2.

What is the InChIKey of (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 YMGLRGPGXCMFIQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-34(2)24(36)21(30)11-17-14-35(10-4-9-31-17)23-19-15-38-27(13-22(19)32-26(33-23)37-3)8-7-16-5-6-18(12-20(16)27)39-25(28)29/h5-6,11-12,25H,4,7-10,13-15,30H2,1-3H3/b21-11-.

What are the key properties of (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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?

(Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 542.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[1-[5-(difluoromethoxy)-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 176703710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).