N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C20H23N5O — CID 44542473

IUPACN-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C20H23N5O/c1-13-4-3-5-16(10-13)24-20(26)15-6-8-25(9-7-15)19-17-14(2)11-21-18(17)22-12-23-19/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyYXANFBAJHKQOBF-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.43
Rot. Bonds3

About N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 44542473) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID44542473
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C20H23N5O/c1-13-4-3-5-16(10-13)24-20(26)15-6-8-25(9-7-15)19-17-14(2)11-21-18(17)22-12-23-19/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,26)(H,21,22,23)
InChIKeyYXANFBAJHKQOBF-UHFFFAOYSA-N
XLogP3.43
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 44542473) is N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1cccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is YXANFBAJHKQOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-13-4-3-5-16(10-13)24-20(26)15-6-8-25(9-7-15)19-17-14(2)11-21-18(17)22-12-23-19/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,26)(H,21,22,23).
What are the key properties of N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 44542473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).