(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

C22H24N6O — CID 41077002

IUPAC(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCOc1cccc([C@H](CNc2ncnc3c2cnn3-c2ccccc2)N(C)C)c1
InChIInChI=1S/C22H24N6O/c1-27(2)20(16-8-7-11-18(12-16)29-3)14-23-21-19-13-26-28(22(19)25-15-24-21)17-9-5-4-6-10-17/h4-13,15,20H,14H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyULAOHBZQDQHDPA-FQEVSTJZSA-N
MW388.48 g/mol
LogP3.54
Rot. Bonds7

About (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine

(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine (PubChem CID 41077002) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
PubChem CID41077002
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
SMILESCOc1cccc([C@H](CNc2ncnc3c2cnn3-c2ccccc2)N(C)C)c1
InChIInChI=1S/C22H24N6O/c1-27(2)20(16-8-7-11-18(12-16)29-3)14-23-21-19-13-26-28(22(19)25-15-24-21)17-9-5-4-6-10-17/h4-13,15,20H,14H2,1-3H3,(H,23,24,25)/t20-/m0/s1
InChIKeyULAOHBZQDQHDPA-FQEVSTJZSA-N
XLogP3.54
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 17401866
N-(3,3-diphenylpropyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 8549579
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
propan-2-yl 2-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoate
CID 133325485
4-methoxy-2-[1-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 133287820
3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
CID 3569216
1-(4-methoxyphenyl)-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069951
N'-methyl-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 78878674
1-(4-fluorophenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 17396876
N'-(6-fluoropyrimidin-4-yl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 115416422
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4100004
dimethyl-[2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]azanium
CID 6953713

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine (CID 41077002) is (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine is COc1cccc([C@H](CNc2ncnc3c2cnn3-c2ccccc2)N(C)C)c1.
What is the InChIKey of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
The InChIKey is ULAOHBZQDQHDPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N6O/c1-27(2)20(16-8-7-11-18(12-16)29-3)14-23-21-19-13-26-28(22(19)25-15-24-21)17-9-5-4-6-10-17/h4-13,15,20H,14H2,1-3H3,(H,23,24,25)/t20-/m0/s1.
What are the key properties of (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine?
(1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine has a molecular weight of 388.48 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 41077002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).