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

C23H31N9 — CID 154352014

IUPAC4-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
SMILESCc1ccc(Nc2ncc(C)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c(-n2cnnn2)c1
InChIInChI=1S/C23H31N9/c1-16-8-9-19(21(12-16)32-15-26-29-30-32)27-23-25-13-17(2)22(28-23)24-14-18-6-5-11-31-10-4-3-7-20(18)31/h8-9,12-13,15,18,20H,3-7,10-11,14H2,1-2H3,(H2,24,25,27,28)/t18-,20+/m0/s1
InChIKeyVZRROKLSELNKJY-AZUAARDMSA-N
MW433.56 g/mol
LogP3.49
Rot. Bonds6

About 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

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 (PubChem CID 154352014) has the molecular formula C23H31N9 and a molecular weight of 433.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID154352014
Molecular FormulaC23H31N9
Molecular Weight433.56 g/mol
Exact Mass433.27
IUPAC Name4-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
SMILESCc1ccc(Nc2ncc(C)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c(-n2cnnn2)c1
InChIInChI=1S/C23H31N9/c1-16-8-9-19(21(12-16)32-15-26-29-30-32)27-23-25-13-17(2)22(28-23)24-14-18-6-5-11-31-10-4-3-7-20(18)31/h8-9,12-13,15,18,20H,3-7,10-11,14H2,1-2H3,(H2,24,25,27,28)/t18-,20+/m0/s1
InChIKeyVZRROKLSELNKJY-AZUAARDMSA-N
XLogP3.49
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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

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-[[(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-[[(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-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
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
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-fluoro-2-(tetrazol-1-yl)benzamide
CID 163076007
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
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
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
2-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-(tetrazol-1-yl)aniline
CID 62654359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Nc2ncc(C)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c(-n2cnnn2)c1.
What is the InChIKey of 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?
The InChIKey is VZRROKLSELNKJY-AZUAARDMSA-N. The full InChI is InChI=1S/C23H31N9/c1-16-8-9-19(21(12-16)32-15-26-29-30-32)27-23-25-13-17(2)22(28-23)24-14-18-6-5-11-31-10-4-3-7-20(18)31/h8-9,12-13,15,18,20H,3-7,10-11,14H2,1-2H3,(H2,24,25,27,28)/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.56 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154352014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).