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

C35H45N7O3 — CID 134335868

IUPACtert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c2ccccc2c1
InChIInChI=1S/C35H45N7O3/c1-24-19-25-9-6-7-11-28(25)31(20-24)40-16-13-29-30(22-40)37-33(44-23-27-10-8-15-39(27)5)38-32(29)41-17-18-42(26(21-41)12-14-36)34(43)45-35(2,3)4/h6-7,9,11,19-20,26-27H,8,10,12-13,15-18,21-23H2,1-5H3/t26?,27-/m0/s1
InChIKeyWECICQZZPKDYLJ-GEVKEYJPSA-N
MW611.79 g/mol
LogP5.31
Rot. Bonds6

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

tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134335868) has the molecular formula C35H45N7O3 and a molecular weight of 611.79 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134335868
Molecular FormulaC35H45N7O3
Molecular Weight611.79 g/mol
Exact Mass611.36
IUPAC Nametert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c2ccccc2c1
InChIInChI=1S/C35H45N7O3/c1-24-19-25-9-6-7-11-28(25)31(20-24)40-16-13-29-30(22-40)37-33(44-23-27-10-8-15-39(27)5)38-32(29)41-17-18-42(26(21-41)12-14-36)34(43)45-35(2,3)4/h6-7,9,11,19-20,26-27H,8,10,12-13,15-18,21-23H2,1-5H3/t26?,27-/m0/s1
InChIKeyWECICQZZPKDYLJ-GEVKEYJPSA-N
XLogP5.31
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155678962
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851380
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(4-methoxy-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638340
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-[(2S)-1-(4-hydroxybut-2-ynoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611014
sodium;2-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;prop-2-enoyl prop-2-enoate;sulfane;hydroxide
CID 161177682
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
tert-butyl 4-[7-(6-fluoronaphthalen-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 140851463
2-[(2S)-1-acetyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 166986200
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-naphthalen-1-yl-4-oxopyrimido[5,4-d]pyrimidin-8-yl]piperazine-1-carboxylate
CID 156766508
ethyl (E)-4-[(2S)-2-(cyanomethyl)-4-[7-isoquinolin-4-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 175136891
2-(cyanomethyl)-4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175579548

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134335868) is tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)C2)c2ccccc2c1.
What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WECICQZZPKDYLJ-GEVKEYJPSA-N. The full InChI is InChI=1S/C35H45N7O3/c1-24-19-25-9-6-7-11-28(25)31(20-24)40-16-13-29-30(22-40)37-33(44-23-27-10-8-15-39(27)5)38-32(29)41-17-18-42(26(21-41)12-14-36)34(43)45-35(2,3)4/h6-7,9,11,19-20,26-27H,8,10,12-13,15-18,21-23H2,1-5H3/t26?,27-/m0/s1.
What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 611.79 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134335868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).