2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol

C22H28N6O — CID 123214301

IUPAC2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol
SMILES[H]/N=N/C(c1ncnc2[nH]ccc12)C1CCC(CNCC(O)c2ccccc2)CC1
InChIInChI=1S/C22H28N6O/c23-28-20(21-18-10-11-25-22(18)27-14-26-21)17-8-6-15(7-9-17)12-24-13-19(29)16-4-2-1-3-5-16/h1-5,10-11,14-15,17,19-20,23-24,29H,6-9,12-13H2,(H,25,26,27)/b28-23+
InChIKeyISIKPGYHCPOECU-WEMUOSSPSA-N
MW392.51 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol

2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol (PubChem CID 123214301) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol
PubChem CID123214301
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol
SMILES[H]/N=N/C(c1ncnc2[nH]ccc12)C1CCC(CNCC(O)c2ccccc2)CC1
InChIInChI=1S/C22H28N6O/c23-28-20(21-18-10-11-25-22(18)27-14-26-21)17-8-6-15(7-9-17)12-24-13-19(29)16-4-2-1-3-5-16/h1-5,10-11,14-15,17,19-20,23-24,29H,6-9,12-13H2,(H,25,26,27)/b28-23+
InChIKeyISIKPGYHCPOECU-WEMUOSSPSA-N
XLogP4.16
TPSA110.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol with MolForge

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Related Compounds

Pki-166
CID 6918403
Slv320
CID 9953065
(2R)-1-((5,6-diphenyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)propan-2-ol
CID 4369434
(2R)-2-[(2S)-4-[5-fluoro-3-(hydroxymethyl)-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 53354478
(2S)-2-phenyl-2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 117779877
(2S)-2-[[6-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 117803897
2-amino-4-[4-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 129320519
1-(5,6-Diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-propan-2-ol
CID 11302358
[(1S)-6-[5-[3-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]cyanamide
CID 145988956
[(1S,3R)-3-hydroxy-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide
CID 145993445
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162649655
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162650080

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol?
The IUPAC name of 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol (CID 123214301) is 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol?
The canonical SMILES for 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol is [H]/N=N/C(c1ncnc2[nH]ccc12)C1CCC(CNCC(O)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol?
The InChIKey is ISIKPGYHCPOECU-WEMUOSSPSA-N. The full InChI is InChI=1S/C22H28N6O/c23-28-20(21-18-10-11-25-22(18)27-14-26-21)17-8-6-15(7-9-17)12-24-13-19(29)16-4-2-1-3-5-16/h1-5,10-11,14-15,17,19-20,23-24,29H,6-9,12-13H2,(H,25,26,27)/b28-23+.
What are the key properties of 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol?
2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol has a molecular weight of 392.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[diazenyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 123214301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).