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'}

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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).