2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide

C28H29N7O2 — CID 142649811

IUPAC2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(C4CC(C(N)=O)CCN4)c3C#N)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H29N7O2/c1-16(2)35-14-22(25-26(30)33-15-34-28(25)35)17-6-8-19(9-7-17)37-24-5-3-4-20(21(24)13-29)23-12-18(27(31)36)10-11-32-23/h3-9,14-16,18,23,32H,10-12H2,1-2H3,(H2,31,36)(H2,30,33,34)
InChIKeyNSKJRJSDKQXPHK-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.45
Rot. Bonds6

About 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide

2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide (PubChem CID 142649811) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide
PubChem CID142649811
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(C4CC(C(N)=O)CCN4)c3C#N)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H29N7O2/c1-16(2)35-14-22(25-26(30)33-15-34-28(25)35)17-6-8-19(9-7-17)37-24-5-3-4-20(21(24)13-29)23-12-18(27(31)36)10-11-32-23/h3-9,14-16,18,23,32H,10-12H2,1-2H3,(H2,31,36)(H2,30,33,34)
InChIKeyNSKJRJSDKQXPHK-UHFFFAOYSA-N
XLogP4.45
TPSA144.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile
CID 57238861
N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
CID 19597537
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde
CID 54456511
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea
CID 67269028
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119814
2-[4-[4-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]benzonitrile
CID 22736261
5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-cyclobutyl-2,3-dihydroindole-1-carboxamide
CID 121334801
4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-N-cyclopropylimidazo[1,2-a]pyridine-2-carboxamide
CID 121334817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide?
The IUPAC name of 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide (CID 142649811) is 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide.
What is the SMILES notation for 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide?
The canonical SMILES for 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide is CC(C)n1cc(-c2ccc(Oc3cccc(C4CC(C(N)=O)CCN4)c3C#N)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide?
The InChIKey is NSKJRJSDKQXPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-16(2)35-14-22(25-26(30)33-15-34-28(25)35)17-6-8-19(9-7-17)37-24-5-3-4-20(21(24)13-29)23-12-18(27(31)36)10-11-32-23/h3-9,14-16,18,23,32H,10-12H2,1-2H3,(H2,31,36)(H2,30,33,34).
What are the key properties of 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide?
2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-cyanophenyl]piperidine-4-carboxamide is sourced from PubChem (CID 142649811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).