[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide

C19H20N6O — CID 145011188

IUPAC[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide
SMILESN#CNC1CCC(n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20N6O/c20-10-22-13-3-5-14(6-4-13)25-9-16(12-1-7-15(26)8-2-12)17-18(21)23-11-24-19(17)25/h1-2,7-9,11,13-14,22,26H,3-6H2,(H2,21,23,24)
InChIKeyXFEGDVAKXAFJPQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.94
Rot. Bonds3

About [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide

[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide (PubChem CID 145011188) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide.

Molecular Properties

Compound Name[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide
PubChem CID145011188
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide
SMILESN#CNC1CCC(n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C19H20N6O/c20-10-22-13-3-5-14(6-4-13)25-9-16(12-1-7-15(26)8-2-12)17-18(21)23-11-24-19(17)25/h1-2,7-9,11,13-14,22,26H,3-6H2,(H2,21,23,24)
InChIKeyXFEGDVAKXAFJPQ-UHFFFAOYSA-N
XLogP2.94
TPSA112.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
4-[4-amino-7-[1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792918
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
3-[4-amino-7-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 18792861
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
CID 131632969

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide?
The IUPAC name of [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide (CID 145011188) is [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide.
What is the SMILES notation for [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide?
The canonical SMILES for [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide is N#CNC1CCC(n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide?
The InChIKey is XFEGDVAKXAFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c20-10-22-13-3-5-14(6-4-13)25-9-16(12-1-7-15(26)8-2-12)17-18(21)23-11-24-19(17)25/h1-2,7-9,11,13-14,22,26H,3-6H2,(H2,21,23,24).
What are the key properties of [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide?
[4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide has a molecular weight of 348.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-5-(4-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]cyanamide is sourced from PubChem (CID 145011188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).