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

C27H32ClN5O2 — CID 142595552

IUPACtert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C27H32ClN5O2/c1-18-29-22-17-33(23-10-6-8-19-7-5-9-21(28)24(19)23)12-11-20(22)25(30-18)31-13-15-32(16-14-31)26(34)35-27(2,3)4/h5-10H,11-17H2,1-4H3
InChIKeyJPWHGYRECXIIIP-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.21
Rot. Bonds2

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

tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 142595552) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-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-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID142595552
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C27H32ClN5O2/c1-18-29-22-17-33(23-10-6-8-19-7-5-9-21(28)24(19)23)12-11-20(22)25(30-18)31-13-15-32(16-14-31)26(34)35-27(2,3)4/h5-10H,11-17H2,1-4H3
InChIKeyJPWHGYRECXIIIP-UHFFFAOYSA-N
XLogP5.21
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile;ethane
CID 166148661
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
1-[4-[8-(8-chloronaphthalen-1-yl)-2-methoxy-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146433008
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
CID 142595046
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
7-(8-chloronaphthalen-1-yl)-2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 178000351
tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170425895
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)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(methoxymethyl)-3-methylcyclobutyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 175188373
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,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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-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-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 142595552) is tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-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-methyl-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-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is JPWHGYRECXIIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2/c1-18-29-22-17-33(23-10-6-8-19-7-5-9-21(28)24(19)23)12-11-20(22)25(30-18)31-13-15-32(16-14-31)26(34)35-27(2,3)4/h5-10H,11-17H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.04 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142595552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).