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

C25H25N5O2 — CID 11589985

IUPAC1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12
InChIInChI=1S/C25H25N5O2/c1-17-15-26-23-22(17)24(28-16-27-23)30-12-10-18(11-13-30)25(31)29-19-6-5-9-21(14-19)32-20-7-3-2-4-8-20/h2-9,14-16,18H,10-13H2,1H3,(H,29,31)(H,26,27,28)
InChIKeySLUWFPJROQKLET-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.91
Rot. Bonds5

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

1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide (PubChem CID 11589985) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
PubChem CID11589985
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12
InChIInChI=1S/C25H25N5O2/c1-17-15-26-23-22(17)24(28-16-27-23)30-12-10-18(11-13-30)25(31)29-19-6-5-9-21(14-19)32-20-7-3-2-4-8-20/h2-9,14-16,18H,10-13H2,1H3,(H,29,31)(H,26,27,28)
InChIKeySLUWFPJROQKLET-UHFFFAOYSA-N
XLogP4.91
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081761
(S)-3-(2-methyl-4-(5-methyl-7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperazine-1-carboxamido)phenyl dimethylcarbamate
CID 44543080
N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
CID 139210951
Type II inhibitor, 5
CID 16061468
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-[(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081760
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(3-methylbutyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 21081766
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxamide
CID 21081770
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-2-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081771
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-2-oxo-1-(pyridin-3-yl)-1,2-dihydropyridine-3-carboxamide
CID 21081772
7-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide (CID 11589985) is 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide is Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(Oc5ccccc5)c4)CC3)c12.
What is the InChIKey of 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide?
The InChIKey is SLUWFPJROQKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-17-15-26-23-22(17)24(28-16-27-23)30-12-10-18(11-13-30)25(31)29-19-6-5-9-21(14-19)32-20-7-3-2-4-8-20/h2-9,14-16,18H,10-13H2,1H3,(H,29,31)(H,26,27,28).
What are the key properties of 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide?
1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 11589985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).