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

C28H32N6O2 — CID 156857271

IUPAC2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
SMILESCNC(=O)CC1(NC)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H32N6O2/c1-30-24(35)16-28(31-2)14-12-20(13-15-28)34-17-23(25-26(29)32-18-33-27(25)34)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-11,17-18,20,31H,12-16H2,1-2H3,(H,30,35)(H2,29,32,33)
InChIKeyKRDRAHRSMMJOOH-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.68
Rot. Bonds7

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

2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide (PubChem CID 156857271) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
PubChem CID156857271
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
SMILESCNC(=O)CC1(NC)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H32N6O2/c1-30-24(35)16-28(31-2)14-12-20(13-15-28)34-17-23(25-26(29)32-18-33-27(25)34)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-11,17-18,20,31H,12-16H2,1-2H3,(H,30,35)(H2,29,32,33)
InChIKeyKRDRAHRSMMJOOH-UHFFFAOYSA-N
XLogP4.68
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
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
N'-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-hydroxycyclohexyl]methyl]-N-hydrazinylidenemethanimidamide
CID 166755559
ethyl (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanoate
CID 131632969
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
CID 156857237
CID 156857237
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
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide (CID 156857271) is 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide is CNC(=O)CC1(NC)CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide?
The InChIKey is KRDRAHRSMMJOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-30-24(35)16-28(31-2)14-12-20(13-15-28)34-17-23(25-26(29)32-18-33-27(25)34)19-8-10-22(11-9-19)36-21-6-4-3-5-7-21/h3-11,17-18,20,31H,12-16H2,1-2H3,(H,30,35)(H2,29,32,33).
What are the key properties of 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide?
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide has a molecular weight of 484.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide is sourced from PubChem (CID 156857271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).