benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate

C42H48FN7O3 — CID 175894638

IUPACbenzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCCC6)CC5)nc4N4C[C@H](CC#N)N(C(=O)OCc5ccccc5)[C@@H](C)C4)C3)c12
InChIInChI=1S/C42H48FN7O3/c1-29-23-49(24-33(15-19-44)50(29)41(51)52-26-31-9-4-3-5-10-31)39-34-16-22-48(37-12-8-11-32-13-14-35(43)30(2)38(32)37)25-36(34)45-40(46-39)53-28-42(17-18-42)27-47-20-6-7-21-47/h3-5,8-14,29,33H,6-7,15-18,20-28H2,1-2H3/t29-,33-/m0/s1
InChIKeyBZGGNDIENIBZJK-ZQAZVOLISA-N
MW717.89 g/mol
LogP7.02
Rot. Bonds10

About benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate

benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate (PubChem CID 175894638) has the molecular formula C42H48FN7O3 and a molecular weight of 717.89 g/mol. Its IUPAC name is benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate
PubChem CID175894638
Molecular FormulaC42H48FN7O3
Molecular Weight717.89 g/mol
Exact Mass717.38
IUPAC Namebenzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate
SMILESCc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCCC6)CC5)nc4N4C[C@H](CC#N)N(C(=O)OCc5ccccc5)[C@@H](C)C4)C3)c12
InChIInChI=1S/C42H48FN7O3/c1-29-23-49(24-33(15-19-44)50(29)41(51)52-26-31-9-4-3-5-10-31)39-34-16-22-48(37-12-8-11-32-13-14-35(43)30(2)38(32)37)25-36(34)45-40(46-39)53-28-42(17-18-42)27-47-20-6-7-21-47/h3-5,8-14,29,33H,6-7,15-18,20-28H2,1-2H3/t29-,33-/m0/s1
InChIKeyBZGGNDIENIBZJK-ZQAZVOLISA-N
XLogP7.02
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.89
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

2-[4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155344658
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519839
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164519902
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155348560
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138637988
benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519964
2-[4-[2-[[1-[[bis(trideuteriomethyl)amino]methyl]cyclopropyl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 165173641
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164519892
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575352
2-[4-[2-[2-[cyclobutyl(methyl)amino]ethoxy]-7-(7-fluoro-8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
CID 163878908
2-[(2S)-4-[2-[(1-aminocyclobutyl)methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile;hydrochloride
CID 162718588
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638389

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate (CID 175894638) is benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate is Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC5(CN6CCCC6)CC5)nc4N4C[C@H](CC#N)N(C(=O)OCc5ccccc5)[C@@H](C)C4)C3)c12.
What is the InChIKey of benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate?
The InChIKey is BZGGNDIENIBZJK-ZQAZVOLISA-N. The full InChI is InChI=1S/C42H48FN7O3/c1-29-23-49(24-33(15-19-44)50(29)41(51)52-26-31-9-4-3-5-10-31)39-34-16-22-48(37-12-8-11-32-13-14-35(43)30(2)38(32)37)25-36(34)45-40(46-39)53-28-42(17-18-42)27-47-20-6-7-21-47/h3-5,8-14,29,33H,6-7,15-18,20-28H2,1-2H3/t29-,33-/m0/s1.
What are the key properties of benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate?
benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate has a molecular weight of 717.89 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,6S)-2-(cyanomethyl)-4-[7-(7-fluoro-8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175894638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).