benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride

C36H38ClF2N7O3 — CID 140851322

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
SMILESCl.N#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37F2N7O3.ClH/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25;/h1-12,27-28,40H,13-14,16-24H2;1H/t27-,28-;/m0./s1
InChIKeyHRUXLNBSPQHKIM-DHBRAOIWSA-N
MW690.20 g/mol
LogP5.73
Rot. Bonds8

About benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride (PubChem CID 140851322) has the molecular formula C36H38ClF2N7O3 and a molecular weight of 690.20 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
PubChem CID140851322
Molecular FormulaC36H38ClF2N7O3
Molecular Weight690.20 g/mol
Exact Mass689.27
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
SMILESCl.N#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37F2N7O3.ClH/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25;/h1-12,27-28,40H,13-14,16-24H2;1H/t27-,28-;/m0./s1
InChIKeyHRUXLNBSPQHKIM-DHBRAOIWSA-N
XLogP5.73
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.20
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride (CID 140851322) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride is Cl.N#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is HRUXLNBSPQHKIM-DHBRAOIWSA-N. The full InChI is InChI=1S/C36H37F2N7O3.ClH/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25;/h1-12,27-28,40H,13-14,16-24H2;1H/t27-,28-;/m0./s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 690.20 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 140851322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).