tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C33H41ClF2N6O3 — CID 134340585

About tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340585) has the molecular formula C33H41ClF2N6O3 and a molecular weight of 643.18 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134340585
• Molecular Formula: C33H41ClF2N6O3
• Molecular Weight: 643.18 g/mol
• Exact Mass: 642.29
• IUPAC Name: tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C33H41ClF2N6O3/c1-32(2,3)45-31(43)41-17-15-40(16-18-41)29-24-11-14-42(27-10-5-8-23-7-4-9-25(34)28(23)27)21-26(24)37-30(38-29)44-20-19-39-13-6-12-33(35,36)22-39/h4-5,7-10H,6,11-22H2,1-3H3
• InChIKey: INZJFNFHLHUXAY-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.18
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340585) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is INZJFNFHLHUXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF2N6O3/c1-32(2,3)45-31(43)41-17-15-40(16-18-41)29-24-11-14-42(27-10-5-8-23-7-4-9-25(34)28(23)27)21-26(24)37-30(38-29)44-20-19-39-13-6-12-33(35,36)22-39/h4-5,7-10H,6,11-22H2,1-3H3.

What are the key properties of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 643.18 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).