5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

C35H40F2N8O — CID 167119898

IUPAC5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESC=C/C=C(/c1ncc2c(N3CCCn4nc(N(C)C)cc4C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(C)cccc1F
InChIInChI=1S/C35H40F2N8O/c1-5-10-25(29-23(2)11-6-12-27(29)36)31-30(37)32-26(20-38-31)33(43-15-9-18-45-24(21-43)19-28(41-45)42(3)4)40-34(39-32)46-22-35-13-7-16-44(35)17-8-14-35/h5-6,10-12,19-20H,1,7-9,13-18,21-22H2,2-4H3/b25-10+
InChIKeyQGPQGHHSAOJXGC-KIBLKLHPSA-N
MW626.76 g/mol
LogP5.91
Rot. Bonds8

About 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (PubChem CID 167119898) has the molecular formula C35H40F2N8O and a molecular weight of 626.76 g/mol. Its IUPAC name is 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.

Molecular Properties

Compound Name5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
PubChem CID167119898
Molecular FormulaC35H40F2N8O
Molecular Weight626.76 g/mol
Exact Mass626.33
IUPAC Name5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESC=C/C=C(/c1ncc2c(N3CCCn4nc(N(C)C)cc4C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(C)cccc1F
InChIInChI=1S/C35H40F2N8O/c1-5-10-25(29-23(2)11-6-12-27(29)36)31-30(37)32-26(20-38-31)33(43-15-9-18-45-24(21-43)19-28(41-45)42(3)4)40-34(39-32)46-22-35-13-7-16-44(35)17-8-14-35/h5-6,10-12,19-20H,1,7-9,13-18,21-22H2,2-4H3/b25-10+
InChIKeyQGPQGHHSAOJXGC-KIBLKLHPSA-N
XLogP5.91
TPSA75.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The IUPAC name of 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (CID 167119898) is 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.
What is the SMILES notation for 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The canonical SMILES for 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is C=C/C=C(/c1ncc2c(N3CCCn4nc(N(C)C)cc4C3)nc(OCC34CCCN3CCC4)nc2c1F)c1c(C)cccc1F.
What is the InChIKey of 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The InChIKey is QGPQGHHSAOJXGC-KIBLKLHPSA-N. The full InChI is InChI=1S/C35H40F2N8O/c1-5-10-25(29-23(2)11-6-12-27(29)36)31-30(37)32-26(20-38-31)33(43-15-9-18-45-24(21-43)19-28(41-45)42(3)4)40-34(39-32)46-22-35-13-7-16-44(35)17-8-14-35/h5-6,10-12,19-20H,1,7-9,13-18,21-22H2,2-4H3/b25-10+.
What are the key properties of 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine has a molecular weight of 626.76 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-7-[(1E)-1-(2-fluoro-6-methylphenyl)buta-1,3-dienyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is sourced from PubChem (CID 167119898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).