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

C25H31FN6O — CID 90198867

IUPAC5-[[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
SMILESCOc1cnc(Nc2cc(C#N)c(C3CC3)cc2F)nc1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H31FN6O/c1-33-23-15-29-25(30-21-11-18(13-27)19(12-20(21)26)16-7-8-16)31-24(23)28-14-17-5-4-10-32-9-3-2-6-22(17)32/h11-12,15-17,22H,2-10,14H2,1H3,(H2,28,29,30,31)/t17-,22+/m0/s1
InChIKeyCOXKDAHZJNACDK-HTAPYJJXSA-N
MW450.56 g/mol
LogP4.79
Rot. Bonds7

About 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

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 (PubChem CID 90198867) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID90198867
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name5-[[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
SMILESCOc1cnc(Nc2cc(C#N)c(C3CC3)cc2F)nc1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H31FN6O/c1-33-23-15-29-25(30-21-11-18(13-27)19(12-20(21)26)16-7-8-16)31-24(23)28-14-17-5-4-10-32-9-3-2-6-22(17)32/h11-12,15-17,22H,2-10,14H2,1H3,(H2,28,29,30,31)/t17-,22+/m0/s1
InChIKeyCOXKDAHZJNACDK-HTAPYJJXSA-N
XLogP4.79
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[2-fluoro-4-[(2R)-2-hydroxypropoxy]-5-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
CID 90199069
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
1-[5-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-chloropyrimidin-2-yl]amino]-4-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one
CID 90199021
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
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
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
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-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
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
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-fluoro-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90198835
5-chloro-2-N-[2-fluoro-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 162732569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cnc(Nc2cc(C#N)c(C3CC3)cc2F)nc1NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 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?
The InChIKey is COXKDAHZJNACDK-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-33-23-15-29-25(30-21-11-18(13-27)19(12-20(21)26)16-7-8-16)31-24(23)28-14-17-5-4-10-32-9-3-2-6-22(17)32/h11-12,15-17,22H,2-10,14H2,1H3,(H2,28,29,30,31)/t17-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.56 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90198867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).