[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol

C25H27N5O2 — CID 22736412

IUPAC[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N)(CO)CC1
InChIInChI=1S/C25H27N5O2/c26-23-22-21(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(24(22)29-16-28-23)18-10-12-25(27,15-31)13-11-18/h1-9,14,16,18,31H,10-13,15,27H2,(H2,26,28,29)
InChIKeyNLNQIURBCXBAFQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.28
Rot. Bonds5

About [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol

[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol (PubChem CID 22736412) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
PubChem CID22736412
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N)(CO)CC1
InChIInChI=1S/C25H27N5O2/c26-23-22-21(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(24(22)29-16-28-23)18-10-12-25(27,15-31)13-11-18/h1-9,14,16,18,31H,10-13,15,27H2,(H2,26,28,29)
InChIKeyNLNQIURBCXBAFQ-UHFFFAOYSA-N
XLogP4.28
TPSA112.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol with MolForge

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Related Compounds

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
N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide
CID 166755559
8-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1,3-diazaspiro[4.5]decan-2-one
CID 22736177
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-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
7-[(3S)-1-[[(2S)-oxiran-2-yl]methyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155558571
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol?
The IUPAC name of [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol (CID 22736412) is [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol.
What is the SMILES notation for [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol?
The canonical SMILES for [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N)(CO)CC1.
What is the InChIKey of [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol?
The InChIKey is NLNQIURBCXBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c26-23-22-21(17-6-8-20(9-7-17)32-19-4-2-1-3-5-19)14-30(24(22)29-16-28-23)18-10-12-25(27,15-31)13-11-18/h1-9,14,16,18,31H,10-13,15,27H2,(H2,26,28,29).
What are the key properties of [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol?
[1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol has a molecular weight of 429.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]methanol is sourced from PubChem (CID 22736412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).