tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C32H38F2N8O5 — CID 170305622

About tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 170305622) has the molecular formula C32H38F2N8O5 and a molecular weight of 652.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 170305622
• Molecular Formula: C32H38F2N8O5
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.29
• IUPAC Name: tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(C5CCN(C(=O)OC(C)(C)C)C5)c4)cn3)nc(C(F)F)n2)c(OC)c1
• InChI: InChI=1S/C32H38F2N8O5/c1-32(2,3)47-31(43)41-10-9-21(18-41)42-17-20(15-37-42)23-16-36-26(12-25(23)46-6)38-28-13-27(39-30(40-28)29(33)34)35-14-19-7-8-22(44-4)11-24(19)45-5/h7-8,11-13,15-17,21,29H,9-10,14,18H2,1-6H3,(H2,35,36,38,39,40)
• InChIKey: HFPIMGAUKZUVAP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 170305622) is tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(C5CCN(C(=O)OC(C)(C)C)C5)c4)cn3)nc(C(F)F)n2)c(OC)c1.

What is the InChIKey of tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is HFPIMGAUKZUVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O5/c1-32(2,3)47-31(43)41-10-9-21(18-41)42-17-20(15-37-42)23-16-36-26(12-25(23)46-6)38-28-13-27(39-30(40-28)29(33)34)35-14-19-7-8-22(44-4)11-24(19)45-5/h7-8,11-13,15-17,21,29H,9-10,14,18H2,1-6H3,(H2,35,36,38,39,40).

What are the key properties of tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 652.70 g/mol, XLogP of 6.24, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).