tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C43H51N7O2 — CID 156693158

IUPACtert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@@H]1C1(c2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C43H51N7O2/c1-41(2,3)52-40(51)50-27-26-49(30-42(50,22-23-44)28-31-12-6-5-7-13-31)38-34-19-25-48(36-17-10-15-32-14-8-9-16-33(32)36)29-35(34)45-39(46-38)43(20-21-43)37-18-11-24-47(37)4/h5-10,12-17,37H,11,18-22,24-30H2,1-4H3/t37-,42-/m1/s1
InChIKeyWXBSEVDMFQMXDX-GLAVYMFISA-N
MW697.93 g/mol
LogP7.27
Rot. Bonds7

About tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 156693158) has the molecular formula C43H51N7O2 and a molecular weight of 697.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID156693158
Molecular FormulaC43H51N7O2
Molecular Weight697.93 g/mol
Exact Mass697.41
IUPAC Nametert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@@H]1C1(c2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)CC1
InChIInChI=1S/C43H51N7O2/c1-41(2,3)52-40(51)50-27-26-49(30-42(50,22-23-44)28-31-12-6-5-7-13-31)38-34-19-25-48(36-17-10-15-32-14-8-9-16-33(32)36)29-35(34)45-39(46-38)43(20-21-43)37-18-11-24-47(37)4/h5-10,12-17,37H,11,18-22,24-30H2,1-4H3/t37-,42-/m1/s1
InChIKeyWXBSEVDMFQMXDX-GLAVYMFISA-N
XLogP7.27
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[2-[1-(aminomethyl)cyclopropyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-benzyl-2-(cyanomethyl)piperazine-1-carboxylate
CID 156693156
(2S)-2-benzyl-2-(cyanomethyl)-4-[2-(1-methoxycarbonylcyclopropyl)oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175095126
(2S)-2-benzyl-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104732
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104886
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175099409
2-[(2S)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156693159
tert-butyl 3-cyano-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579712
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155124575
2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175579575
tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223109
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
benzyl 4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 156693158) is tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@@H]1C1(c2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@](CC#N)(Cc5ccccc5)C4)n2)CCN(c2cccc4ccccc24)C3)CC1.
What is the InChIKey of tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WXBSEVDMFQMXDX-GLAVYMFISA-N. The full InChI is InChI=1S/C43H51N7O2/c1-41(2,3)52-40(51)50-27-26-49(30-42(50,22-23-44)28-31-12-6-5-7-13-31)38-34-19-25-48(36-17-10-15-32-14-8-9-16-33(32)36)29-35(34)45-39(46-38)43(20-21-43)37-18-11-24-47(37)4/h5-10,12-17,37H,11,18-22,24-30H2,1-4H3/t37-,42-/m1/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 697.93 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]cyclopropyl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156693158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).