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

C34H42FN7O3 — CID 140851380

IUPACtert-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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(F)c13)C2
InChIInChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-19-18-41(20-24(42)13-15-36)31-26-14-17-40(29-12-6-9-23-8-5-11-27(35)30(23)29)21-28(26)37-32(38-31)44-22-25-10-7-16-39(25)4/h5-6,8-9,11-12,24-25H,7,10,13-14,16-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyZMHDOVUMWMAISG-DQEYMECFSA-N
MW615.75 g/mol
LogP5.14
Rot. Bonds6

About 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

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 (PubChem CID 140851380) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140851380
Molecular FormulaC34H42FN7O3
Molecular Weight615.75 g/mol
Exact Mass615.33
IUPAC Nametert-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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(F)c13)C2
InChIInChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-19-18-41(20-24(42)13-15-36)31-26-14-17-40(29-12-6-9-23-8-5-11-27(35)30(23)29)21-28(26)37-32(38-31)44-22-25-10-7-16-39(25)4/h5-6,8-9,11-12,24-25H,7,10,13-14,16-22H2,1-4H3/t24-,25-/m0/s1
InChIKeyZMHDOVUMWMAISG-DQEYMECFSA-N
XLogP5.14
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[2-(trifluoromethyl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611082
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-[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 (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
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
8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 146517152
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
tert-butyl (2R)-4-[7-(8-chloronaphthalen-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 140851592
tert-butyl 4-[7-(5-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 140851807
tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 166064486
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 139455495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(F)c13)C2.
What is the InChIKey of 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?
The InChIKey is ZMHDOVUMWMAISG-DQEYMECFSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-19-18-41(20-24(42)13-15-36)31-26-14-17-40(29-12-6-9-23-8-5-11-27(35)30(23)29)21-28(26)37-32(38-31)44-22-25-10-7-16-39(25)4/h5-6,8-9,11-12,24-25H,7,10,13-14,16-22H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.75 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140851380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).