tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate

C34H43N7O3 — CID 155727094

IUPACtert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC5(N(C)C(=O)OC(C)(C)C)CC5)nc4N4CCN[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H43N7O3/c1-23-8-6-9-24-10-7-11-28(29(23)24)40-18-13-26-27(21-40)37-31(38-30(26)41-19-17-36-25(20-41)12-16-35)43-22-34(14-15-34)39(5)32(42)44-33(2,3)4/h6-11,25,36H,12-15,17-22H2,1-5H3/t25-/m0/s1
InChIKeyJBSFVCIYKFVWGA-VWLOTQADSA-N
MW597.76 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate

tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (PubChem CID 155727094) has the molecular formula C34H43N7O3 and a molecular weight of 597.76 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
PubChem CID155727094
Molecular FormulaC34H43N7O3
Molecular Weight597.76 g/mol
Exact Mass597.34
IUPAC Nametert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC5(N(C)C(=O)OC(C)(C)C)CC5)nc4N4CCN[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H43N7O3/c1-23-8-6-9-24-10-7-11-28(29(23)24)40-18-13-26-27(21-40)37-31(38-30(26)41-19-17-36-25(20-41)12-16-35)43-22-34(14-15-34)39(5)32(42)44-33(2,3)4/h6-11,25,36H,12-15,17-22H2,1-5H3/t25-/m0/s1
InChIKeyJBSFVCIYKFVWGA-VWLOTQADSA-N
XLogP4.97
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate with MolForge

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Related Compounds

(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575279
2-(cyanomethyl)-4-[2-[[1-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575367
2-(cyanomethyl)-4-[2-[[1-[3-(dimethylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575369
2-(cyanomethyl)-4-[2-[[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575379
(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575376
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-(pyridin-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611228
tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 175575387
methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 155344960
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methyl-5-oxopyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163442818
2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175271612
2-[(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]piperazin-2-yl]acetonitrile
CID 164519908
2-[(2S)-4-[2-[(1-benzylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155124649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate (CID 155727094) is tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is Cc1cccc2cccc(N3CCc4c(nc(OCC5(N(C)C(=O)OC(C)(C)C)CC5)nc4N4CCN[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?
The InChIKey is JBSFVCIYKFVWGA-VWLOTQADSA-N. The full InChI is InChI=1S/C34H43N7O3/c1-23-8-6-9-24-10-7-11-28(29(23)24)40-18-13-26-27(21-40)37-31(38-30(26)41-19-17-36-25(20-41)12-16-35)43-22-34(14-15-34)39(5)32(42)44-33(2,3)4/h6-11,25,36H,12-15,17-22H2,1-5H3/t25-/m0/s1.
What are the key properties of tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate?
tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate has a molecular weight of 597.76 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]-N-methylcarbamate is sourced from PubChem (CID 155727094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).