[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone

C18H21N5OS — CID 22282847

IUPAC[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H21N5OS/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,5-6,8,10-12,15H,4,7,9H2,1-2H3,(H,19,20,21)
InChIKeyCFQZFXWCFBDZIK-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.01
Rot. Bonds3

About [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone

[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 22282847) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID22282847
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H21N5OS/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,5-6,8,10-12,15H,4,7,9H2,1-2H3,(H,19,20,21)
InChIKeyCFQZFXWCFBDZIK-UHFFFAOYSA-N
XLogP3.01
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone (CID 22282847) is [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone is CC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is CFQZFXWCFBDZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-12-4-7-23(18(24)13-5-8-25-10-13)9-15(12)22(2)17-14-3-6-19-16(14)20-11-21-17/h3,5-6,8,10-12,15H,4,7,9H2,1-2H3,(H,19,20,21).
What are the key properties of [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 355.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 22282847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).