N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C21H25N7O2 — CID 168772680

IUPACN-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES[2H]C([2H])([2H])Oc1nc(NC2CCC(OC)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C21H25N7O2/c1-28-17-10-12(4-9-16(17)26-27-28)15-11-22-19-18(15)20(30-3)25-21(24-19)23-13-5-7-14(29-2)8-6-13/h4,9-11,13-14H,5-8H2,1-3H3,(H2,22,23,24,25)/i3D3
InChIKeyWOAUDPXJLCWDMW-HPRDVNIFSA-N
MW410.50 g/mol
LogP3.28
Rot. Bonds6

About N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 168772680) has the molecular formula C21H25N7O2 and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID168772680
Molecular FormulaC21H25N7O2
Molecular Weight410.50 g/mol
Exact Mass410.23
IUPAC NameN-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES[2H]C([2H])([2H])Oc1nc(NC2CCC(OC)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C21H25N7O2/c1-28-17-10-12(4-9-16(17)26-27-28)15-11-22-19-18(15)20(30-3)25-21(24-19)23-13-5-7-14(29-2)8-6-13/h4,9-11,13-14H,5-8H2,1-3H3,(H2,22,23,24,25)/i3D3
InChIKeyWOAUDPXJLCWDMW-HPRDVNIFSA-N
XLogP3.28
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
CID 168773590
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773122
2-[4-[(4-methoxy-5-quinoxalin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]oxyethanol
CID 168773267
(1S,4S,7R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylbicyclo[4.1.0]heptan-7-ol
CID 174066393
N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 168773252
4-[[5-imidazo[1,2-a]pyrimidin-6-yl-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 168773109
3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657492
1-ethyl-4-[[4-methoxy-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 168773298
1-[(3aR,6aS)-5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 168772329
4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-N,1-dimethylcyclohexane-1-carboxamide
CID 170657368
1-ethyl-4-[[4-methoxy-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 168773619
1-ethyl-4-[(5-imidazo[1,2-a]pyridin-6-yl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclohexan-1-ol
CID 168772435

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 168772680) is N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is [2H]C([2H])([2H])Oc1nc(NC2CCC(OC)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12.
What is the InChIKey of N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is WOAUDPXJLCWDMW-HPRDVNIFSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-28-17-10-12(4-9-16(17)26-27-28)15-11-22-19-18(15)20(30-3)25-21(24-19)23-13-5-7-14(29-2)8-6-13/h4,9-11,13-14H,5-8H2,1-3H3,(H2,22,23,24,25)/i3D3.
What are the key properties of N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 410.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 168772680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).