3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile

C22H28N6 — CID 90199014

IUPAC3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2cccc(C#N)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C22H28N6/c1-16-14-25-22(26-19-8-4-6-17(12-19)13-23)27-21(16)24-15-18-7-5-11-28-10-3-2-9-20(18)28/h4,6,8,12,14,18,20H,2-3,5,7,9-11,15H2,1H3,(H2,24,25,26,27)/t18-,20+/m0/s1
InChIKeyYMWHKBUVAYDPOG-AZUAARDMSA-N
MW376.51 g/mol
LogP4.08
Rot. Bonds5

About 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile

3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 90199014) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID90199014
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2cccc(C#N)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C22H28N6/c1-16-14-25-22(26-19-8-4-6-17(12-19)13-23)27-21(16)24-15-18-7-5-11-28-10-3-2-9-20(18)28/h4,6,8,12,14,18,20H,2-3,5,7,9-11,15H2,1H3,(H2,24,25,26,27)/t18-,20+/m0/s1
InChIKeyYMWHKBUVAYDPOG-AZUAARDMSA-N
XLogP4.08
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

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
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
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
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-[[(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-[4-methoxy-3-(5-methyltetrazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 90199079
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
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
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
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
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 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) is 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2cccc(C#N)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is YMWHKBUVAYDPOG-AZUAARDMSA-N. The full InChI is InChI=1S/C22H28N6/c1-16-14-25-22(26-19-8-4-6-17(12-19)13-23)27-21(16)24-15-18-7-5-11-28-10-3-2-9-20(18)28/h4,6,8,12,14,18,20H,2-3,5,7,9-11,15H2,1H3,(H2,24,25,26,27)/t18-,20+/m0/s1.
What are the key properties of 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile?
3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 376.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90199014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).