trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol

C24H33N5O2S — CID 154684704

About trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol

trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol (PubChem CID 154684704) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol
• PubChem CID: 154684704
• Molecular Formula: C24H33N5O2S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.24
• IUPAC Name: trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol
• SMILES: CC(C)(C)Nc1cc(N[C@H]2CC[C@H](O)C2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
• InChI: InChI=1S/C24H33N5O2S/c1-24(2,3)28-21-14-18(26-15-7-8-16(30)12-15)23-17(27-21)13-20(32-23)19-9-10-25-29(19)22-6-4-5-11-31-22/h9-10,13-16,22,30H,4-8,11-12H2,1-3H3,(H2,26,27,28)/t15-,16-,22?/m0/s1
• InChIKey: VVHQLJPCNMCFSP-SOOSJGDTSA-N
• XLogP: 5.39
• TPSA: 84.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol?

The IUPAC name of trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol (CID 154684704) is trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol?

The canonical SMILES for trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol is CC(C)(C)Nc1cc(N[C@H]2CC[C@H](O)C2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.

What is the InChIKey of trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol?

The InChIKey is VVHQLJPCNMCFSP-SOOSJGDTSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-24(2,3)28-21-14-18(26-15-7-8-16(30)12-15)23-17(27-21)13-20(32-23)19-9-10-25-29(19)22-6-4-5-11-31-22/h9-10,13-16,22,30H,4-8,11-12H2,1-3H3,(H2,26,27,28)/t15-,16-,22?/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol?

trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol has a molecular weight of 455.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 154684704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).