tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine

C50H55F2N11O4S2 — CID 158174926

About tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine

tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 158174926) has the molecular formula C50H55F2N11O4S2 and a molecular weight of 978.21 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 158174926
• Molecular Formula: C50H55F2N11O4S2
• Molecular Weight: 978.21 g/mol
• Exact Mass: 977.40
• IUPAC Name: tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine
• SMILES: [2H]c1nc(Nc2cnn(C3CCCCC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12.[2H]c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12
• InChI: InChI=1S/C27H31FN6O3S.C23H24FN5OS/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4;1-14-21(18-9-8-15(24)10-19(18)30-2)22-20(31-14)12-25-23(28-22)27-16-11-26-29(13-16)17-6-4-3-5-7-17/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32);8-13,17H,3-7H2,1-2H3,(H,25,27,28)/i14D;12D
• InChIKey: FXWUAJLBBIRUAO-ZTBUAOGSSA-N
• XLogP: 12.59
• TPSA: 159.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.21
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine (CID 158174926) is tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine is [2H]c1nc(Nc2cnn(C3CCCCC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12.[2H]c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc2c(-c3ccc(F)cc3OC)c(C)sc12.

What is the InChIKey of tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine?

The InChIKey is FXWUAJLBBIRUAO-ZTBUAOGSSA-N. The full InChI is InChI=1S/C27H31FN6O3S.C23H24FN5OS/c1-16-23(20-7-6-17(28)12-21(20)36-5)24-22(38-16)14-29-25(32-24)31-18-13-30-34(15-18)19-8-10-33(11-9-19)26(35)37-27(2,3)4;1-14-21(18-9-8-15(24)10-19(18)30-2)22-20(31-14)12-25-23(28-22)27-16-11-26-29(13-16)17-6-4-3-5-7-17/h6-7,12-15,19H,8-11H2,1-5H3,(H,29,31,32);8-13,17H,3-7H2,1-2H3,(H,25,27,28)/i14D;12D.

What are the key properties of tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine?

tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 978.21 g/mol, XLogP of 12.59, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-(1-cyclohexylpyrazol-4-yl)-4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 158174926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).