tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate

C25H28ClN5O2 — CID 167080333

IUPACtert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C25H28ClN5O2/c1-25(2,3)33-24(32)29-17-12-31(13-17)23-18-10-11-30(14-20(18)27-15-28-23)21-9-5-7-16-6-4-8-19(26)22(16)21/h4-9,15,17H,10-14H2,1-3H3,(H,29,32)
InChIKeyWJCPKXBRSVQXMS-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate

tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate (PubChem CID 167080333) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
PubChem CID167080333
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Nametert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C25H28ClN5O2/c1-25(2,3)33-24(32)29-17-12-31(13-17)23-18-10-11-30(14-20(18)27-15-28-23)21-9-5-7-16-6-4-8-19(26)22(16)21/h4-9,15,17H,10-14H2,1-3H3,(H,29,32)
InChIKeyWJCPKXBRSVQXMS-UHFFFAOYSA-N
XLogP4.56
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]carbamate
CID 167080460
tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 167259123
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 142595552
7-(8-chloronaphthalen-1-yl)-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 171055653
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222
tert-butyl (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-hydroxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170514836
tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223356
tert-butyl (1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[3-(methylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223282
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851592
tert-butyl (2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 158838212
tert-butyl (2R)-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]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851583
tert-butyl (1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate (CID 167080333) is tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2ncnc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.
What is the InChIKey of tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
The InChIKey is WJCPKXBRSVQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-25(2,3)33-24(32)29-17-12-31(13-17)23-18-10-11-30(14-20(18)27-15-28-23)21-9-5-7-16-6-4-8-19(26)22(16)21/h4-9,15,17H,10-14H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate has a molecular weight of 465.99 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]azetidin-3-yl]carbamate is sourced from PubChem (CID 167080333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).