1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide

C28H25ClN5O2+ — CID 123845522

IUPAC1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc3ccccc3c2)c1)C1CCN(c2[nH+]cnc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C28H24ClN5O2/c29-24-16-30-26-25(24)27(32-17-31-26)34-12-10-19(11-13-34)28(35)33-21-6-3-7-22(15-21)36-23-9-8-18-4-1-2-5-20(18)14-23/h1-9,14-17,19H,10-13H2,(H,33,35)(H,30,31,32)/p+1
InChIKeyJLPQSVPDBWRPAA-UHFFFAOYSA-O
MW498.99 g/mol
LogP5.83
Rot. Bonds5

About 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide

1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide (PubChem CID 123845522) has the molecular formula C28H25ClN5O2+ and a molecular weight of 498.99 g/mol. Its IUPAC name is 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide
PubChem CID123845522
Molecular FormulaC28H25ClN5O2+
Molecular Weight498.99 g/mol
Exact Mass498.17
IUPAC Name1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2ccc3ccccc3c2)c1)C1CCN(c2[nH+]cnc3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C28H24ClN5O2/c29-24-16-30-26-25(24)27(32-17-31-26)34-12-10-19(11-13-34)28(35)33-21-6-3-7-22(15-21)36-23-9-8-18-4-1-2-5-20(18)14-23/h1-9,14-17,19H,10-13H2,(H,33,35)(H,30,31,32)/p+1
InChIKeyJLPQSVPDBWRPAA-UHFFFAOYSA-O
XLogP5.83
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)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

N-(3-naphthalen-2-yloxyphenyl)acetamide
CID 71156920
N-(3-methoxyphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875982
1-acetyl-N-[3-[[3-[2-(4-chlorophenyl)ethenyl]-1H-indol-6-yl]oxy]phenyl]piperidine-4-carboxamide
CID 72656193
1-acetyl-N-[3-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indazol-6-yl]oxy]phenyl]piperidine-4-carboxamide
CID 22978012
1-(4-fluorobenzoyl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 9268659
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 55348342
4-[(3-pyridin-4-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674496
1-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 53203133
1-[(3-methoxyphenyl)methyl]-N-naphthalen-2-ylpiperidine-4-carboxamide
CID 43919627
N-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519523
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 90611508
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide (CID 123845522) is 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide is O=C(Nc1cccc(Oc2ccc3ccccc3c2)c1)C1CCN(c2[nH+]cnc3[nH]cc(Cl)c23)CC1.
What is the InChIKey of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide?
The InChIKey is JLPQSVPDBWRPAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24ClN5O2/c29-24-16-30-26-25(24)27(32-17-31-26)34-12-10-19(11-13-34)28(35)33-21-6-3-7-22(15-21)36-23-9-8-18-4-1-2-5-20(18)14-23/h1-9,14-17,19H,10-13H2,(H,33,35)(H,30,31,32)/p+1.
What are the key properties of 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide?
1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide has a molecular weight of 498.99 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-yl)-N-(3-naphthalen-2-yloxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 123845522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).