tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C22H35FN6O3 — CID 134326160

About tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134326160) has the molecular formula C22H35FN6O3 and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134326160
• Molecular Formula: C22H35FN6O3
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.28
• IUPAC Name: tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2
• InChI: InChI=1S/C22H35FN6O3/c1-22(2,3)32-21(30)29-9-7-28(8-10-29)19-17-5-6-24-12-18(17)25-20(26-19)31-14-16-11-15(23)13-27(16)4/h15-16,24H,5-14H2,1-4H3/t15-,16+/m1/s1
• InChIKey: AJVNOVGBPXVZOX-CVEARBPZSA-N
• XLogP: 1.60
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134326160) is tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCNC2.

What is the InChIKey of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is AJVNOVGBPXVZOX-CVEARBPZSA-N. The full InChI is InChI=1S/C22H35FN6O3/c1-22(2,3)32-21(30)29-9-7-28(8-10-29)19-17-5-6-24-12-18(17)25-20(26-19)31-14-16-11-15(23)13-27(16)4/h15-16,24H,5-14H2,1-4H3/t15-,16+/m1/s1.

What are the key properties of tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134326160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).