2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C39H48ClF2N9 — CID 176712585

About 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712585) has the molecular formula C39H48ClF2N9 and a molecular weight of 716.32 g/mol. Its IUPAC name is 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712585
• Molecular Formula: C39H48ClF2N9
• Molecular Weight: 716.32 g/mol
• Exact Mass: 715.37
• IUPAC Name: 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: C=C(c1nn2c(c1Cl)CN(c1nc(CCC34CCCN3CC(F)C4)nc3c1CCC1(CCCc4cc(F)c(N)c(C#N)c41)C3)CCC2)N(C)CC
• InChI: InChI=1S/C39H48ClF2N9/c1-4-48(3)24(2)36-34(40)31-23-49(15-7-17-51(31)47-36)37-27-9-13-38(11-5-8-25-18-29(42)35(44)28(21-43)33(25)38)20-30(27)45-32(46-37)10-14-39-12-6-16-50(39)22-26(41)19-39/h18,26H,2,4-17,19-20,22-23,44H2,1,3H3
• InChIKey: HYFHDXCFUTXGPO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.32
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712585) is 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is C=C(c1nn2c(c1Cl)CN(c1nc(CCC34CCCN3CC(F)C4)nc3c1CCC1(CCCc4cc(F)c(N)c(C#N)c41)C3)CCC2)N(C)CC.

What is the InChIKey of 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is HYFHDXCFUTXGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClF2N9/c1-4-48(3)24(2)36-34(40)31-23-49(15-7-17-51(31)47-36)37-27-9-13-38(11-5-8-25-18-29(42)35(44)28(21-43)33(25)38)20-30(27)45-32(46-37)10-14-39-12-6-16-50(39)22-26(41)19-39/h18,26H,2,4-17,19-20,22-23,44H2,1,3H3.

What are the key properties of 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 716.32 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-[3-chloro-2-[1-[ethyl(methyl)amino]ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-fluoro-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).