2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine

C29H28F2N6O — CID 118972185

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(C3=NC4CCCCC4=C(Nc4ccncc4)N3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F2N6O/c1-2-38-19-15-23(30)22(24(31)16-19)17-37-26-10-6-4-8-21(26)27(36-37)29-34-25-9-5-3-7-20(25)28(35-29)33-18-11-13-32-14-12-18/h4,6,8,10-16,25H,2-3,5,7,9,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyBJIZUQJGCPYLBG-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.77
Rot. Bonds7

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine (PubChem CID 118972185) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine
PubChem CID118972185
Molecular FormulaC29H28F2N6O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(C3=NC4CCCCC4=C(Nc4ccncc4)N3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H28F2N6O/c1-2-38-19-15-23(30)22(24(31)16-19)17-37-26-10-6-4-8-21(26)27(36-37)29-34-25-9-5-3-7-20(25)28(35-29)33-18-11-13-32-14-12-18/h4,6,8,10-16,25H,2-3,5,7,9,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyBJIZUQJGCPYLBG-UHFFFAOYSA-N
XLogP5.77
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 118962732
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-ethyl-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 118962558
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(1H-pyrazol-4-yl)pyridin-4-amine
CID 86268507
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118962567
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 137222536
3-[4-chloro-6-(oxolan-2-yl)pyrimidin-2-yl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazole
CID 118972197
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine (CID 118972185) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine is CCOc1cc(F)c(Cn2nc(C3=NC4CCCCC4=C(Nc4ccncc4)N3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine?
The InChIKey is BJIZUQJGCPYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-2-38-19-15-23(30)22(24(31)16-19)17-37-26-10-6-4-8-21(26)27(36-37)29-34-25-9-5-3-7-20(25)28(35-29)33-18-11-13-32-14-12-18/h4,6,8,10-16,25H,2-3,5,7,9,17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine has a molecular weight of 514.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-3,5,6,7,8,8a-hexahydroquinazolin-4-amine is sourced from PubChem (CID 118972185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).