hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C25H39N7O3 — CID 156813267

IUPAChexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCCCO.COc1cc(CNC[C@H]2CCCO2)ccc1Cn1ncc2nc(N)nc(N)c21
InChIInChI=1S/C19H25N7O2.C6H14O/c1-27-16-7-12(8-22-9-14-3-2-6-28-14)4-5-13(16)11-26-17-15(10-23-26)24-19(21)25-18(17)20;1-2-3-4-5-6-7/h4-5,7,10,14,22H,2-3,6,8-9,11H2,1H3,(H4,20,21,24,25);7H,2-6H2,1H3/t14-;/m1./s1
InChIKeyOABSWMFHBDWRDB-PFEQFJNWSA-N
MW485.63 g/mol
LogP2.88
Rot. Bonds11

About hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813267) has the molecular formula C25H39N7O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Namehexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156813267
Molecular FormulaC25H39N7O3
Molecular Weight485.63 g/mol
Exact Mass485.31
IUPAC Namehexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCCCCCCO.COc1cc(CNC[C@H]2CCCO2)ccc1Cn1ncc2nc(N)nc(N)c21
InChIInChI=1S/C19H25N7O2.C6H14O/c1-27-16-7-12(8-22-9-14-3-2-6-28-14)4-5-13(16)11-26-17-15(10-23-26)24-19(21)25-18(17)20;1-2-3-4-5-6-7/h4-5,7,10,14,22H,2-3,6,8-9,11H2,1H3,(H4,20,21,24,25);7H,2-6H2,1H3/t14-;/m1./s1
InChIKeyOABSWMFHBDWRDB-PFEQFJNWSA-N
XLogP2.88
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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Related Compounds

1-[[2-methoxy-4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328691
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;hexan-1-ol
CID 155741383
N-[[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 84745951
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
CID 177317585
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43090303
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
N-[(3,4-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 43403643
1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 166685008
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 29223884
N-[(3-chloro-4-methoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29223887

Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813267) is hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCCCO.COc1cc(CNC[C@H]2CCCO2)ccc1Cn1ncc2nc(N)nc(N)c21.
What is the InChIKey of hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is OABSWMFHBDWRDB-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H25N7O2.C6H14O/c1-27-16-7-12(8-22-9-14-3-2-6-28-14)4-5-13(16)11-26-17-15(10-23-26)24-19(21)25-18(17)20;1-2-3-4-5-6-7/h4-5,7,10,14,22H,2-3,6,8-9,11H2,1H3,(H4,20,21,24,25);7H,2-6H2,1H3/t14-;/m1./s1.
What are the key properties of hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 485.63 g/mol, XLogP of 2.88, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;1-[[2-methoxy-4-[[[(2R)-oxolan-2-yl]methylamino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).