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

C33H41ClF2N6O3 — CID 134340572

IUPACtert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C33H41ClF2N6O3/c1-32(2,3)45-31(43)41-18-16-40(17-19-41)29-24-10-13-42(27-9-5-7-23-6-4-8-25(34)28(23)27)22-26(24)37-30(38-29)44-21-20-39-14-11-33(35,36)12-15-39/h4-9H,10-22H2,1-3H3
InChIKeyOQHOAXMQSLFWOG-UHFFFAOYSA-N
MW643.18 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-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-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340572) 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-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134340572
Molecular FormulaC33H41ClF2N6O3
Molecular Weight643.18 g/mol
Exact Mass642.29
IUPAC Nametert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1
InChIInChI=1S/C33H41ClF2N6O3/c1-32(2,3)45-31(43)41-18-16-40(17-19-41)29-24-10-13-42(27-9-5-7-23-6-4-8-25(34)28(23)27)22-26(24)37-30(38-29)44-21-20-39-14-11-33(35,36)12-15-39/h4-9H,10-22H2,1-3H3
InChIKeyOQHOAXMQSLFWOG-UHFFFAOYSA-N
XLogP6.01
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-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-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340572) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-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-(4,4-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-(4,4-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(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1.
What is the InChIKey of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OQHOAXMQSLFWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClF2N6O3/c1-32(2,3)45-31(43)41-18-16-40(17-19-41)29-24-10-13-42(27-9-5-7-23-6-4-8-25(34)28(23)27)22-26(24)37-30(38-29)44-21-20-39-14-11-33(35,36)12-15-39/h4-9H,10-22H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-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-(4,4-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-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).