4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C17H22N2O2S — CID 56701991

IUPAC4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ccsc1CN(Cc1c(CO)cnc(C)c1O)C1CC1
InChIInChI=1S/C17H22N2O2S/c1-11-5-6-22-16(11)9-19(14-3-4-14)8-15-13(10-20)7-18-12(2)17(15)21/h5-7,14,20-21H,3-4,8-10H2,1-2H3
InChIKeyGPCMGOLSJWGAOX-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.12
Rot. Bonds6

About 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 56701991) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID56701991
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ccsc1CN(Cc1c(CO)cnc(C)c1O)C1CC1
InChIInChI=1S/C17H22N2O2S/c1-11-5-6-22-16(11)9-19(14-3-4-14)8-15-13(10-20)7-18-12(2)17(15)21/h5-7,14,20-21H,3-4,8-10H2,1-2H3
InChIKeyGPCMGOLSJWGAOX-UHFFFAOYSA-N
XLogP3.12
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 56701991) is 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ccsc1CN(Cc1c(CO)cnc(C)c1O)C1CC1.
What is the InChIKey of 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is GPCMGOLSJWGAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-5-6-22-16(11)9-19(14-3-4-14)8-15-13(10-20)7-18-12(2)17(15)21/h5-7,14,20-21H,3-4,8-10H2,1-2H3.
What are the key properties of 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 318.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 56701991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).