[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

C33H35FN6O5S — CID 71542211

IUPAC[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
SMILESCC(=O)OC(C)(C)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C33H35FN6O5S/c1-20(41)45-33(2,3)31(42)40-14-12-39(13-15-40)19-21-4-8-25(36-18-21)29-17-26-30(46-29)28(10-11-35-26)44-27-9-7-23(16-24(27)34)38-32(43)37-22-5-6-22/h4,7-11,16-18,22H,5-6,12-15,19H2,1-3H3,(H2,37,38,43)
InChIKeySNPQOJOMYZJHIZ-UHFFFAOYSA-N
MW646.75 g/mol
LogP5.56
Rot. Bonds9

About [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

[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 (PubChem CID 71542211) has the molecular formula C33H35FN6O5S and a molecular weight of 646.75 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71542211
Molecular FormulaC33H35FN6O5S
Molecular Weight646.75 g/mol
Exact Mass646.24
IUPAC Name[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
SMILESCC(=O)OC(C)(C)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C33H35FN6O5S/c1-20(41)45-33(2,3)31(42)40-14-12-39(13-15-40)19-21-4-8-25(36-18-21)29-17-26-30(46-29)28(10-11-35-26)44-27-9-7-23(16-24(27)34)38-32(43)37-22-5-6-22/h4,7-11,16-18,22H,5-6,12-15,19H2,1-3H3,(H2,37,38,43)
InChIKeySNPQOJOMYZJHIZ-UHFFFAOYSA-N
XLogP5.56
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 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

[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
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
tert-butyl N-[(2S)-1-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67442183
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-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
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
[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
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
[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
[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 89497962
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-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 71541834

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC(C)(C)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of [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?
The InChIKey is SNPQOJOMYZJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5S/c1-20(41)45-33(2,3)31(42)40-14-12-39(13-15-40)19-21-4-8-25(36-18-21)29-17-26-30(46-29)28(10-11-35-26)44-27-9-7-23(16-24(27)34)38-32(43)37-22-5-6-22/h4,7-11,16-18,22H,5-6,12-15,19H2,1-3H3,(H2,37,38,43).
What are the key properties of [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?
[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 has a molecular weight of 646.75 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71542211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).