[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

C39H47FN8O6S — CID 89497962

IUPAC[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
SMILESCC(C)C(N)C(=O)NC(C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1)C(C)C
InChIInChI=1S/C39H47FN8O6S/c1-22(2)34(41)37(50)46-35(23(3)4)38(51)53-21-33(49)48-15-13-47(14-16-48)20-24-5-9-28(43-19-24)32-18-29-36(55-32)31(11-12-42-29)54-30-10-8-26(17-27(30)40)45-39(52)44-25-6-7-25/h5,8-12,17-19,22-23,25,34-35H,6-7,13-16,20-21,41H2,1-4H3,(H,46,50)(H2,44,45,52)
InChIKeyWEVOFEVNDHKPSG-UHFFFAOYSA-N
MW774.92 g/mol
LogP4.89
Rot. Bonds14

About [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

[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 (PubChem CID 89497962) has the molecular formula C39H47FN8O6S and a molecular weight of 774.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89497962
Molecular FormulaC39H47FN8O6S
Molecular Weight774.92 g/mol
Exact Mass774.33
IUPAC Name[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
SMILESCC(C)C(N)C(=O)NC(C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1)C(C)C
InChIInChI=1S/C39H47FN8O6S/c1-22(2)34(41)37(50)46-35(23(3)4)38(51)53-21-33(49)48-15-13-47(14-16-48)20-24-5-9-28(43-19-24)32-18-29-36(55-32)31(11-12-42-29)54-30-10-8-26(17-27(30)40)45-39(52)44-25-6-7-25/h5,8-12,17-19,22-23,25,34-35H,6-7,13-16,20-21,41H2,1-4H3,(H,46,50)(H2,44,45,52)
InChIKeyWEVOFEVNDHKPSG-UHFFFAOYSA-N
XLogP4.89
TPSA181.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

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
[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
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-[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
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
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-[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
[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)-6-fluoro-5-methylcyclohexa-1,3-dien-1-yl]oxythieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] 2-amino-3-methylbutanoate
CID 123343997
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C(N)C(=O)NC(C(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1)C(C)C.
What is the InChIKey of [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?
The InChIKey is WEVOFEVNDHKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN8O6S/c1-22(2)34(41)37(50)46-35(23(3)4)38(51)53-21-33(49)48-15-13-47(14-16-48)20-24-5-9-28(43-19-24)32-18-29-36(55-32)31(11-12-42-29)54-30-10-8-26(17-27(30)40)45-39(52)44-25-6-7-25/h5,8-12,17-19,22-23,25,34-35H,6-7,13-16,20-21,41H2,1-4H3,(H,46,50)(H2,44,45,52).
What are the key properties of [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?
[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 has a molecular weight of 774.92 g/mol, XLogP of 4.89, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89497962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).