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

C31H41F2N7O3 — CID 156771449

IUPACtert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C31H41F2N7O3/c1-30(2,3)43-29(41)40-15-14-39(18-23(40)10-12-34)27-25-11-13-38(17-22-8-6-5-7-9-22)19-26(25)35-28(36-27)42-20-24-16-31(32,33)21-37(24)4/h5-9,23-24H,10-11,13-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyBWFGHEPWAHIHRL-ZEQRLZLVSA-N
MW597.71 g/mol
LogP4.09
Rot. Bonds7

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

tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 156771449) has the molecular formula C31H41F2N7O3 and a molecular weight of 597.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID156771449
Molecular FormulaC31H41F2N7O3
Molecular Weight597.71 g/mol
Exact Mass597.32
IUPAC Nametert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C31H41F2N7O3/c1-30(2,3)43-29(41)40-15-14-39(18-23(40)10-12-34)27-25-11-13-38(17-22-8-6-5-7-9-22)19-26(25)35-28(36-27)42-20-24-16-31(32,33)21-37(24)4/h5-9,23-24H,10-11,13-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyBWFGHEPWAHIHRL-ZEQRLZLVSA-N
XLogP4.09
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 156771449) is tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCN(Cc1ccccc1)C2.
What is the InChIKey of tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is BWFGHEPWAHIHRL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H41F2N7O3/c1-30(2,3)43-29(41)40-15-14-39(18-23(40)10-12-34)27-25-11-13-38(17-22-8-6-5-7-9-22)19-26(25)35-28(36-27)42-20-24-16-31(32,33)21-37(24)4/h5-9,23-24H,10-11,13-21H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-benzyl-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 156771449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).