1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol

C27H40N6O2S — CID 154684784

IUPAC1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1
InChIInChI=1S/C27H40N6O2S/c1-26(2,3)31-23-18-19(28-12-15-32-13-9-27(4,34)10-14-32)25-20(30-23)17-22(36-25)21-8-11-29-33(21)24-7-5-6-16-35-24/h8,11,17-18,24,34H,5-7,9-10,12-16H2,1-4H3,(H2,28,30,31)
InChIKeyLLNDMDYNSGECSM-UHFFFAOYSA-N
MW512.72 g/mol
LogP5.33
Rot. Bonds7

About 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol

1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol (PubChem CID 154684784) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol
PubChem CID154684784
Molecular FormulaC27H40N6O2S
Molecular Weight512.72 g/mol
Exact Mass512.29
IUPAC Name1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol
SMILESCC1(O)CCN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1
InChIInChI=1S/C27H40N6O2S/c1-26(2,3)31-23-18-19(28-12-15-32-13-9-27(4,34)10-14-32)25-20(30-23)17-22(36-25)21-8-11-29-33(21)24-7-5-6-16-35-24/h8,11,17-18,24,34H,5-7,9-10,12-16H2,1-4H3,(H2,28,30,31)
InChIKeyLLNDMDYNSGECSM-UHFFFAOYSA-N
XLogP5.33
TPSA87.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol (CID 154684784) is 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol is CC1(O)CCN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)CC1.
What is the InChIKey of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol?
The InChIKey is LLNDMDYNSGECSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2S/c1-26(2,3)31-23-18-19(28-12-15-32-13-9-27(4,34)10-14-32)25-20(30-23)17-22(36-25)21-8-11-29-33(21)24-7-5-6-16-35-24/h8,11,17-18,24,34H,5-7,9-10,12-16H2,1-4H3,(H2,28,30,31).
What are the key properties of 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol?
1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol has a molecular weight of 512.72 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]ethyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 154684784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).