1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide

C29H38N6O — CID 69377922

IUPAC1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCCCCC(CC)CCn1c(CN2CCC(C(=O)Nc3ccccc3)CC2)cc2cnc(C#N)nc21
InChIInChI=1S/C29H38N6O/c1-3-5-9-22(4-2)12-17-35-26(18-24-20-31-27(19-30)33-28(24)35)21-34-15-13-23(14-16-34)29(36)32-25-10-7-6-8-11-25/h6-8,10-11,18,20,22-23H,3-5,9,12-17,21H2,1-2H3,(H,32,36)
InChIKeyKTJYOJSPWBZKFC-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.76
Rot. Bonds11

About 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide

1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 69377922) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide
PubChem CID69377922
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESCCCCC(CC)CCn1c(CN2CCC(C(=O)Nc3ccccc3)CC2)cc2cnc(C#N)nc21
InChIInChI=1S/C29H38N6O/c1-3-5-9-22(4-2)12-17-35-26(18-24-20-31-27(19-30)33-28(24)35)21-34-15-13-23(14-16-34)29(36)32-25-10-7-6-8-11-25/h6-8,10-11,18,20,22-23H,3-5,9,12-17,21H2,1-2H3,(H,32,36)
InChIKeyKTJYOJSPWBZKFC-UHFFFAOYSA-N
XLogP5.76
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-(2-ethylhexyl)-1-phenylpiperidine-4-carboxamide
CID 17152439
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
1-(2-ethylsulfanylethyl)-N-phenylpiperidine-4-carboxamide
CID 56793227
1-[[1-[(2-methylphenyl)methyl]indol-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 50807526
1-[(4-cyanophenyl)methyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86865530
1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-N-phenylpiperidine-4-carboxamide
CID 9134290
1-(3-cyano-6-ethoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002698
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
1-[2-(methylamino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 78817800
1-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 18089162

Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide (CID 69377922) is 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide is CCCCC(CC)CCn1c(CN2CCC(C(=O)Nc3ccccc3)CC2)cc2cnc(C#N)nc21.
What is the InChIKey of 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is KTJYOJSPWBZKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-3-5-9-22(4-2)12-17-35-26(18-24-20-31-27(19-30)33-28(24)35)21-34-15-13-23(14-16-34)29(36)32-25-10-7-6-8-11-25/h6-8,10-11,18,20,22-23H,3-5,9,12-17,21H2,1-2H3,(H,32,36).
What are the key properties of 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide?
1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyano-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 69377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).