N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C31H37N9O2S — CID 164610326

About N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164610326) has the molecular formula C31H37N9O2S and a molecular weight of 599.77 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 164610326
• Molecular Formula: C31H37N9O2S
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5CCN5CCOCC5)cc4)c3s2)cn1
• InChI: InChI=1S/C31H37N9O2S/c1-31(2,3)26-17-27(40(37-26)10-9-39-11-13-42-14-12-39)36-28(41)15-21-5-7-23(8-6-21)35-30-29-24(32-20-33-30)16-25(43-29)22-18-34-38(4)19-22/h5-8,16-20H,9-15H2,1-4H3,(H,36,41)(H,32,33,35)
• InChIKey: FZKCNSIJNULWBA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 115.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.77
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164610326) is N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5CCN5CCOCC5)cc4)c3s2)cn1.

What is the InChIKey of N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is FZKCNSIJNULWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O2S/c1-31(2,3)26-17-27(40(37-26)10-9-39-11-13-42-14-12-39)36-28(41)15-21-5-7-23(8-6-21)35-30-29-24(32-20-33-30)16-25(43-29)22-18-34-38(4)19-22/h5-8,16-20H,9-15H2,1-4H3,(H,36,41)(H,32,33,35).

What are the key properties of N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?

N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 599.77 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).