tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate

C27H33FN6O3S — CID 126495572

About tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate

tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate (PubChem CID 126495572) has the molecular formula C27H33FN6O3S and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate
• PubChem CID: 126495572
• Molecular Formula: C27H33FN6O3S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.23
• IUPAC Name: tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate
• SMILES: CCC(CCNC(=O)OC(C)(C)C)n1cc(Nc2ncc3sc(C)c(-c4ccc(F)cc4OC)c3n2)cn1
• InChI: InChI=1S/C27H33FN6O3S/c1-7-19(10-11-29-26(35)37-27(3,4)5)34-15-18(13-31-34)32-25-30-14-22-24(33-25)23(16(2)38-22)20-9-8-17(28)12-21(20)36-6/h8-9,12-15,19H,7,10-11H2,1-6H3,(H,29,35)(H,30,32,33)
• InChIKey: UZXSFHFHOCPEMV-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate (CID 126495572) is tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate is CCC(CCNC(=O)OC(C)(C)C)n1cc(Nc2ncc3sc(C)c(-c4ccc(F)cc4OC)c3n2)cn1.

What is the InChIKey of tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate?

The InChIKey is UZXSFHFHOCPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3S/c1-7-19(10-11-29-26(35)37-27(3,4)5)34-15-18(13-31-34)32-25-30-14-22-24(33-25)23(16(2)38-22)20-9-8-17(28)12-21(20)36-6/h8-9,12-15,19H,7,10-11H2,1-6H3,(H,29,35)(H,30,32,33).

What are the key properties of tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate?

tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate has a molecular weight of 540.67 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 126495572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).