(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol

C22H32N8O2 — CID 134562902

IUPAC(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C22H32N8O2/c1-4-5-6-17(9-10-31)25-21-18(14(2)24-22(23)26-21)13-16-11-15(7-8-19(16)32-3)12-20-27-29-30-28-20/h7-8,11,17,31H,4-6,9-10,12-13H2,1-3H3,(H3,23,24,25,26)(H,27,28,29,30)/t17-/m0/s1
InChIKeyFDBCJZXMDLHBSG-KRWDZBQOSA-N
MW440.55 g/mol
LogP2.42
Rot. Bonds12

About (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol

(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 134562902) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
PubChem CID134562902
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Name(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
InChIInChI=1S/C22H32N8O2/c1-4-5-6-17(9-10-31)25-21-18(14(2)24-22(23)26-21)13-16-11-15(7-8-19(16)32-3)12-20-27-29-30-28-20/h7-8,11,17,31H,4-6,9-10,12-13H2,1-3H3,(H3,23,24,25,26)(H,27,28,29,30)/t17-/m0/s1
InChIKeyFDBCJZXMDLHBSG-KRWDZBQOSA-N
XLogP2.42
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol 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

4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 134562801
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896
3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 134562838
carbon dioxide;6-ethyl-4-N-[(3S)-1-methoxyheptan-3-yl]-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 158651102
3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfonylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
CID 150375555
2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
CID 134572323
4-N-butyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidine-2,4-diamine;4-N-butyl-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 158928527
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
5-[[2-methoxy-5-(2H-tetrazol-5-yl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylhexan-3-yl]pyrimidine-2,4-diamine
CID 134572346
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 134562866

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol?
The IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol (CID 134562902) is (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.
What is the InChIKey of (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol?
The InChIKey is FDBCJZXMDLHBSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-4-5-6-17(9-10-31)25-21-18(14(2)24-22(23)26-21)13-16-11-15(7-8-19(16)32-3)12-20-27-29-30-28-20/h7-8,11,17,31H,4-6,9-10,12-13H2,1-3H3,(H3,23,24,25,26)(H,27,28,29,30)/t17-/m0/s1.
What are the key properties of (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol?
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 440.55 g/mol, XLogP of 2.42, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 134562902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).