[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate

C33H35FN6O5S — CID 71542307

About [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate (PubChem CID 71542307) has the molecular formula C33H35FN6O5S and a molecular weight of 646.75 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] butanoate.

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] butanoate
• PubChem CID: 71542307
• Molecular Formula: C33H35FN6O5S
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.24
• 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] butanoate
• SMILES: CCCC(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H35FN6O5S/c1-2-3-31(42)44-20-30(41)40-14-12-39(13-15-40)19-21-4-8-25(36-18-21)29-17-26-32(46-29)28(10-11-35-26)45-27-9-7-23(16-24(27)34)38-33(43)37-22-5-6-22/h4,7-11,16-18,22H,2-3,5-6,12-15,19-20H2,1H3,(H2,37,38,43)
• InChIKey: GMHHMEKAKSFBKR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] butanoate?

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] butanoate (CID 71542307) is [2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate.

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] butanoate?

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] butanoate is CCCC(=O)OCC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.

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] butanoate?

The InChIKey is GMHHMEKAKSFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5S/c1-2-3-31(42)44-20-30(41)40-14-12-39(13-15-40)19-21-4-8-25(36-18-21)29-17-26-32(46-29)28(10-11-35-26)45-27-9-7-23(16-24(27)34)38-33(43)37-22-5-6-22/h4,7-11,16-18,22H,2-3,5-6,12-15,19-20H2,1H3,(H2,37,38,43).

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] butanoate?

[2-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-oxoethyl] butanoate has a molecular weight of 646.75 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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] butanoate is sourced from PubChem (CID 71542307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).