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

C51H56ClF2N11O6S2 — CID 159106671

About N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[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)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 159106671) has the molecular formula C51H56ClF2N11O6S2 and a molecular weight of 1056.66 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 159106671
• Molecular Formula: C51H56ClF2N11O6S2
• Molecular Weight: 1056.66 g/mol
• Exact Mass: 1055.35
• IUPAC Name: N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)Cl.CCOC(=O)N1CCC(n2cc(Nc3ncc4sc(C)c(-c5ccc(F)cc5OC)c4n3)cn2)CC1.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCCCC4)c3)nc12
• InChI: InChI=1S/C25H27FN6O3S.C23H24FN5OS.C3H5ClO2/c1-4-35-25(33)31-9-7-18(8-10-31)32-14-17(12-28-32)29-24-27-13-21-23(30-24)22(15(2)36-21)19-6-5-16(26)11-20(19)34-3;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;1-2-6-3(4)5/h5-6,11-14,18H,4,7-10H2,1-3H3,(H,27,29,30);8-13,17H,3-7H2,1-2H3,(H,25,27,28);2H2,1H3
• InChIKey: KDYXKPWVJCWFSS-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 185.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.66
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 159106671) is N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CCOC(=O)Cl.CCOC(=O)N1CCC(n2cc(Nc3ncc4sc(C)c(-c5ccc(F)cc5OC)c4n3)cn2)CC1.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCCCC4)c3)nc12.

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

The InChIKey is KDYXKPWVJCWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S.C23H24FN5OS.C3H5ClO2/c1-4-35-25(33)31-9-7-18(8-10-31)32-14-17(12-28-32)29-24-27-13-21-23(30-24)22(15(2)36-21)19-6-5-16(26)11-20(19)34-3;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;1-2-6-3(4)5/h5-6,11-14,18H,4,7-10H2,1-3H3,(H,27,29,30);8-13,17H,3-7H2,1-2H3,(H,25,27,28);2H2,1H3.

What are the key properties of N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[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)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1056.66 g/mol, XLogP of 13.19, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexylpyrazol-4-yl)-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-amine;ethyl carbonochloridate;ethyl 4-[4-[[7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159106671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).