2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol

C22H27N7O3 — CID 168773590

IUPAC2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
SMILESCOc1nc(NC2CCC(OCCO)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C22H27N7O3/c1-29-18-11-13(3-8-17(18)27-28-29)16-12-23-20-19(16)21(31-2)26-22(25-20)24-14-4-6-15(7-5-14)32-10-9-30/h3,8,11-12,14-15,30H,4-7,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQKTYHKVUEOJRQP-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.65
Rot. Bonds7

About 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol

2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol (PubChem CID 168773590) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
PubChem CID168773590
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
SMILESCOc1nc(NC2CCC(OCCO)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12
InChIInChI=1S/C22H27N7O3/c1-29-18-11-13(3-8-17(18)27-28-29)16-12-23-20-19(16)21(31-2)26-22(25-20)24-14-4-6-15(7-5-14)32-10-9-30/h3,8,11-12,14-15,30H,4-7,9-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyQKTYHKVUEOJRQP-UHFFFAOYSA-N
XLogP2.65
TPSA123.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772680
2-[4-[(4-methoxy-5-quinoxalin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]oxyethanol
CID 168773267
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
(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
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
CID 170642539
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
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-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
5-[4-methoxy-2-(2-oxaspiro[3.5]nonan-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 168773388

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol?
The IUPAC name of 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol (CID 168773590) is 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol.
What is the SMILES notation for 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol?
The canonical SMILES for 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol is COc1nc(NC2CCC(OCCO)CC2)nc2[nH]cc(-c3ccc4nnn(C)c4c3)c12.
What is the InChIKey of 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol?
The InChIKey is QKTYHKVUEOJRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-29-18-11-13(3-8-17(18)27-28-29)16-12-23-20-19(16)21(31-2)26-22(25-20)24-14-4-6-15(7-5-14)32-10-9-30/h3,8,11-12,14-15,30H,4-7,9-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol?
2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol has a molecular weight of 437.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol is sourced from PubChem (CID 168773590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).