4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H30F3N9O — CID 123431723

IUPAC4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NCC3CCCN4CCCCC34)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C24H30F3N9O/c1-15-32-33-34-36(15)18-10-17(11-19(12-18)37-2)30-23-29-14-20(24(25,26)27)22(31-23)28-13-16-6-5-9-35-8-4-3-7-21(16)35/h10-12,14,16,21H,3-9,13H2,1-2H3,(H2,28,29,30,31)
InChIKeyZGDOFKDXFVHWOA-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.21
Rot. Bonds7

About 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 123431723) has the molecular formula C24H30F3N9O and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID123431723
Molecular FormulaC24H30F3N9O
Molecular Weight517.56 g/mol
Exact Mass517.25
IUPAC Name4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C(F)(F)F)c(NCC3CCCN4CCCCC34)n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C24H30F3N9O/c1-15-32-33-34-36(15)18-10-17(11-19(12-18)37-2)30-23-29-14-20(24(25,26)27)22(31-23)28-13-16-6-5-9-35-8-4-3-7-21(16)35/h10-12,14,16,21H,3-9,13H2,1-2H3,(H2,28,29,30,31)
InChIKeyZGDOFKDXFVHWOA-UHFFFAOYSA-N
XLogP4.21
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90199079
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-fluoro-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198835
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[2-fluoro-5-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198960
6-bromo-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]quinazolin-2-amine
CID 59452130
5-fluoro-4-N-[[(3S)-1-methylpiperidin-3-yl]methyl]-2-N-[3-(5-methyltetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 122180036
3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 90199014
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-N-[4-chloro-3-(5-cyclopropyltetrazol-1-yl)phenyl]-5-isocyanopyrimidine-2,4-diamine
CID 123998180
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-methyl-2-N-[4-methyl-2-(tetrazol-1-yl)phenyl]pyrimidine-2,4-diamine
CID 154352014
5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methoxypyrimidin-2-yl]amino]-2-cyclopropyl-4-fluorobenzonitrile
CID 90198867
4-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[4-cyclopropyl-2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 172795930
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199074
7-[[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylamino)-5-fluoropyrimidin-2-yl]amino]-4-ethyl-2,2-difluoropyrido[3,2-b][1,4]oxazin-3-one
CID 123974991

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 123431723) is 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(C(F)(F)F)c(NCC3CCCN4CCCCC34)n2)cc(-n2nnnc2C)c1.
What is the InChIKey of 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZGDOFKDXFVHWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O/c1-15-32-33-34-36(15)18-10-17(11-19(12-18)37-2)30-23-29-14-20(24(25,26)27)22(31-23)28-13-16-6-5-9-35-8-4-3-7-21(16)35/h10-12,14,16,21H,3-9,13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 517.56 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123431723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).