6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid

C38H45FN6O5S — CID 123601864

IUPAC6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid
SMILESCC(CCC(=O)O)C(C)C(=O)N(C)CC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C38H45FN6O5S/c1-23(4-11-35(46)47)24(2)37(48)44(3)21-25-13-16-45(17-14-25)22-26-5-9-30(41-20-26)34-19-31-36(51-34)33(12-15-40-31)50-32-10-8-28(18-29(32)39)43-38(49)42-27-6-7-27/h5,8-10,12,15,18-20,23-25,27H,4,6-7,11,13-14,16-17,21-22H2,1-3H3,(H,46,47)(H2,42,43,49)
InChIKeyAPIHGKWKCLVUCU-UHFFFAOYSA-N
MW716.88 g/mol
LogP7.38
Rot. Bonds14

About 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid

6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid (PubChem CID 123601864) has the molecular formula C38H45FN6O5S and a molecular weight of 716.88 g/mol. Its IUPAC name is 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid
PubChem CID123601864
Molecular FormulaC38H45FN6O5S
Molecular Weight716.88 g/mol
Exact Mass716.32
IUPAC Name6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid
SMILESCC(CCC(=O)O)C(C)C(=O)N(C)CC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C38H45FN6O5S/c1-23(4-11-35(46)47)24(2)37(48)44(3)21-25-13-16-45(17-14-25)22-26-5-9-30(41-20-26)34-19-31-36(51-34)33(12-15-40-31)50-32-10-8-28(18-29(32)39)43-38(49)42-27-6-7-27/h5,8-10,12,15,18-20,23-25,27H,4,6-7,11,13-14,16-17,21-22H2,1-3H3,(H,46,47)(H2,42,43,49)
InChIKeyAPIHGKWKCLVUCU-UHFFFAOYSA-N
XLogP7.38
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid 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

1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658603
[1-[[6-[7-[4-[(1-acetylazetidin-3-yl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamic acid
CID 89485192
1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 77430024
ethyl 3-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]butanoate
CID 67443632
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 67441803
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate
CID 71542307
[1-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 71542211
N-[(3S)-1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 67442527
1-[[6-[7-[2-fluoro-4-(oxetan-3-ylcarbamoylamino)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidine-3-carboxylic acid
CID 123511517
2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 71542305
1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 67441798

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid?
The IUPAC name of 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid (CID 123601864) is 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid.
What is the SMILES notation for 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid?
The canonical SMILES for 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid is CC(CCC(=O)O)C(C)C(=O)N(C)CC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid?
The InChIKey is APIHGKWKCLVUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN6O5S/c1-23(4-11-35(46)47)24(2)37(48)44(3)21-25-13-16-45(17-14-25)22-26-5-9-30(41-20-26)34-19-31-36(51-34)33(12-15-40-31)50-32-10-8-28(18-29(32)39)43-38(49)42-27-6-7-27/h5,8-10,12,15,18-20,23-25,27H,4,6-7,11,13-14,16-17,21-22H2,1-3H3,(H,46,47)(H2,42,43,49).
What are the key properties of 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid?
6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid has a molecular weight of 716.88 g/mol, XLogP of 7.38, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]methyl-methylamino]-4,5-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 123601864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).