3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea

C34H38FN5O4S — CID 58474533

IUPAC3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN5O4S/c1-39(14-15-41)34(43)38-25-9-12-40(13-10-25)21-24-4-6-28(37-20-24)32-19-29-33(45-32)31(8-11-36-29)44-30-7-5-23(18-27(30)35)17-26(42)16-22-2-3-22/h4-8,11,18-20,22,25,41H,2-3,9-10,12-17,21H2,1H3,(H,38,43)
InChIKeyFSJDLJSIATUCFW-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.80
Rot. Bonds12

About 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea

3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 58474533) has the molecular formula C34H38FN5O4S and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID58474533
Molecular FormulaC34H38FN5O4S
Molecular Weight631.77 g/mol
Exact Mass631.26
IUPAC Name3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCN(CCO)C(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN5O4S/c1-39(14-15-41)34(43)38-25-9-12-40(13-10-25)21-24-4-6-28(37-20-24)32-19-29-33(45-32)31(8-11-36-29)44-30-7-5-23(18-27(30)35)17-26(42)16-22-2-3-22/h4-8,11,18-20,22,25,41H,2-3,9-10,12-17,21H2,1H3,(H,38,43)
InChIKeyFSJDLJSIATUCFW-UHFFFAOYSA-N
XLogP5.80
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea with MolForge

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Related Compounds

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7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290795
7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
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7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290583
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[2-(hydroxymethyl)morpholin-4-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290584
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-[3-(hydroxymethyl)piperidin-1-yl]propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290752
7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-[3-(4-hydroxypiperidin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290796
7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-(3-morpholin-4-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290931

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea (CID 58474533) is 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea is CN(CCO)C(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is FSJDLJSIATUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O4S/c1-39(14-15-41)34(43)38-25-9-12-40(13-10-25)21-24-4-6-28(37-20-24)32-19-29-33(45-32)31(8-11-36-29)44-30-7-5-23(18-27(30)35)17-26(42)16-22-2-3-22/h4-8,11,18-20,22,25,41H,2-3,9-10,12-17,21H2,1H3,(H,38,43).
What are the key properties of 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea?
3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 631.77 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 58474533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).