N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide

C26H28N8O2 — CID 166755559

IUPACN'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide
SMILESN/N=N/C=N/CC1(O)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H28N8O2/c27-24-23-22(18-6-8-21(9-7-18)36-20-4-2-1-3-5-20)14-34(25(23)31-17-30-24)19-10-12-26(35,13-11-19)15-29-16-32-33-28/h1-9,14,16-17,19,35H,10-13,15H2,(H2,27,30,31)(H2,28,29,32)
InChIKeyYSLIIYGJDHUULQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.67
Rot. Bonds7

About N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide

N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide (PubChem CID 166755559) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide.

Molecular Properties

Compound NameN'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide
PubChem CID166755559
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide
SMILESN/N=N/C=N/CC1(O)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H28N8O2/c27-24-23-22(18-6-8-21(9-7-18)36-20-4-2-1-3-5-20)14-34(25(23)31-17-30-24)19-10-12-26(35,13-11-19)15-29-16-32-33-28/h1-9,14,16-17,19,35H,10-13,15H2,(H2,27,30,31)(H2,28,29,32)
InChIKeyYSLIIYGJDHUULQ-UHFFFAOYSA-N
XLogP4.67
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
CID 22736412
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
8-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 22736177
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
CID 156857237
CID 156857237
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
7-(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736348
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide?
The IUPAC name of N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide (CID 166755559) is N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide.
What is the SMILES notation for N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide?
The canonical SMILES for N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide is N/N=N/C=N/CC1(O)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide?
The InChIKey is YSLIIYGJDHUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c27-24-23-22(18-6-8-21(9-7-18)36-20-4-2-1-3-5-20)14-34(25(23)31-17-30-24)19-10-12-26(35,13-11-19)15-29-16-32-33-28/h1-9,14,16-17,19,35H,10-13,15H2,(H2,27,30,31)(H2,28,29,32).
What are the key properties of N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide?
N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide has a molecular weight of 484.56 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide is sourced from PubChem (CID 166755559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).