tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H38F2N6O3 — CID 165177635

About tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 165177635) has the molecular formula C25H38F2N6O3 and a molecular weight of 508.61 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 165177635
• Molecular Formula: C25H38F2N6O3
• Molecular Weight: 508.61 g/mol
• Exact Mass: 508.30
• IUPAC Name: tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)n2)CCNC3)CC1(F)F
• InChI: InChI=1S/C25H38F2N6O3/c1-23(2,3)36-22(34)33-16-6-7-17(33)12-32(11-16)20-18-8-9-28-10-19(18)29-21(30-20)35-15-24(14-31(4)5)13-25(24,26)27/h16-17,28H,6-15H2,1-5H3
• InChIKey: JDWNNTLEDNDQPL-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.61
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 165177635) is tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)CC1(COc2nc3c(c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)n2)CCNC3)CC1(F)F.

What is the InChIKey of tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JDWNNTLEDNDQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N6O3/c1-23(2,3)36-22(34)33-16-6-7-17(33)12-32(11-16)20-18-8-9-28-10-19(18)29-21(30-20)35-15-24(14-31(4)5)13-25(24,26)27/h16-17,28H,6-15H2,1-5H3.

What are the key properties of tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 508.61 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 165177635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).