1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C26H33N9O2 — CID 156813239

IUPAC1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(CN2C[C@H]3C[C@@H]2CN3C)ccc1Cn1nc(C)c2nc(N)nc(NCc3cc(C)on3)c21
InChIInChI=1S/C26H33N9O2/c1-15-7-19(32-37-15)10-28-25-24-23(29-26(27)30-25)16(2)31-35(24)12-18-6-5-17(8-22(18)36-4)11-34-14-20-9-21(34)13-33(20)3/h5-8,20-21H,9-14H2,1-4H3,(H3,27,28,29,30)/t20-,21-/m1/s1
InChIKeyWFMIMSQETBAUFY-NHCUHLMSSA-N
MW503.61 g/mol
LogP2.57
Rot. Bonds8

About 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813239) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID156813239
Molecular FormulaC26H33N9O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(CN2C[C@H]3C[C@@H]2CN3C)ccc1Cn1nc(C)c2nc(N)nc(NCc3cc(C)on3)c21
InChIInChI=1S/C26H33N9O2/c1-15-7-19(32-37-15)10-28-25-24-23(29-26(27)30-25)16(2)31-35(24)12-18-6-5-17(8-22(18)36-4)11-34-14-20-9-21(34)13-33(20)3/h5-8,20-21H,9-14H2,1-4H3,(H3,27,28,29,30)/t20-,21-/m1/s1
InChIKeyWFMIMSQETBAUFY-NHCUHLMSSA-N
XLogP2.57
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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Launch Full Analysis

Related Compounds

7-N-butyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 170155848
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-3-methyl-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 156812845
4-[4-[[5-amino-7-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxybenzoyl]piperazin-2-one
CID 170171493
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
5-amino-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 165390938
5-[[4-[[3-(dimethylamino)azetidin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-[(4-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155400377
1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-N-(2-ethoxyethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328648
5-[[4-[[4-ethyl-2-(1-methylpyrazol-4-yl)piperazin-1-yl]methyl]-2-methoxyphenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 155741474
1-[[2-methoxy-4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328691
5-fluoro-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 80814214
1-ethyl-3-methyl-5-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-4,5-diamine
CID 66013825
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813239) is 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is COc1cc(CN2C[C@H]3C[C@@H]2CN3C)ccc1Cn1nc(C)c2nc(N)nc(NCc3cc(C)on3)c21.
What is the InChIKey of 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is WFMIMSQETBAUFY-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-15-7-19(32-37-15)10-28-25-24-23(29-26(27)30-25)16(2)31-35(24)12-18-6-5-17(8-22(18)36-4)11-34-14-20-9-21(34)13-33(20)3/h5-8,20-21H,9-14H2,1-4H3,(H3,27,28,29,30)/t20-,21-/m1/s1.
What are the key properties of 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?
1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 503.61 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-4-[[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-3-methyl-7-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).