tert-butyl 2-(cyanomethyl)-4-[7-(6-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 134325647

IUPACtert-butyl 2-(cyanomethyl)-4-[7-(6-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(CC#N)C3)n1)CCN(c1cccc3cc(F)ccc13)C2
InChIInChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-18-17-41(20-25(42)12-14-36)31-28-13-16-40(30-9-5-7-23-19-24(35)10-11-27(23)30)21-29(28)37-32(38-31)44-22-26-8-6-15-39(26)4/h5,7,9-11,19,25-26H,6,8,12-13,15-18,20-22H2,1-4H3/t25?,26-/m0/s1
InChIKeyZIIWNPWVAUBGIA-AMVUTOCUSA-N
MW615.75 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 134325647) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 CID134325647
Molecular FormulaC34H42FN7O3
Molecular Weight615.75 g/mol
Exact Mass615.33
IUPAC Nametert-butyl 2-(cyanomethyl)-4-[7-(6-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(CC#N)C3)n1)CCN(c1cccc3cc(F)ccc13)C2
InChIInChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-18-17-41(20-25(42)12-14-36)31-28-13-16-40(30-9-5-7-23-19-24(35)10-11-27(23)30)21-29(28)37-32(38-31)44-22-26-8-6-15-39(26)4/h5,7,9-11,19,25-26H,6,8,12-13,15-18,20-22H2,1-4H3/t25?,26-/m0/s1
InChIKeyZIIWNPWVAUBGIA-AMVUTOCUSA-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 2-(cyanomethyl)-4-[7-(6-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 134325647) is tert-butyl 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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(CC#N)C3)n1)CCN(c1cccc3cc(F)ccc13)C2.
What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[7-(6-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 ZIIWNPWVAUBGIA-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-34(2,3)45-33(43)42-18-17-41(20-25(42)12-14-36)31-28-13-16-40(30-9-5-7-23-19-24(35)10-11-27(23)30)21-29(28)37-32(38-31)44-22-26-8-6-15-39(26)4/h5,7,9-11,19,25-26H,6,8,12-13,15-18,20-22H2,1-4H3/t25?,26-/m0/s1.
What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 2-(cyanomethyl)-4-[7-(6-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 134325647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).