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

C34H39ClF2N6O4 — CID 167317634

IUPACtert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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)COC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C34H39ClF2N6O4/c1-33(2,3)47-32(44)43-14-13-42(17-22(43)11-12-38)30-25-19-45-28(24-9-5-7-21-8-6-10-26(35)29(21)24)15-27(25)39-31(40-30)46-18-23-16-34(36,37)20-41(23)4/h5-10,22-23,28H,11,13-20H2,1-4H3/t22-,23-,28?/m0/s1
InChIKeyKSCVXZQVGOJFPF-LHZJRAGZSA-N
MW669.17 g/mol
LogP6.15
Rot. Bonds6

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

tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 167317634) has the molecular formula C34H39ClF2N6O4 and a molecular weight of 669.17 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID167317634
Molecular FormulaC34H39ClF2N6O4
Molecular Weight669.17 g/mol
Exact Mass668.27
IUPAC Nametert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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)COC(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C34H39ClF2N6O4/c1-33(2,3)47-32(44)43-14-13-42(17-22(43)11-12-38)30-25-19-45-28(24-9-5-7-21-8-6-10-26(35)29(21)24)15-27(25)39-31(40-30)46-18-23-16-34(36,37)20-41(23)4/h5-10,22-23,28H,11,13-20H2,1-4H3/t22-,23-,28?/m0/s1
InChIKeyKSCVXZQVGOJFPF-LHZJRAGZSA-N
XLogP6.15
TPSA104.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.17
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 167317634) is tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-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)COC(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is KSCVXZQVGOJFPF-LHZJRAGZSA-N. The full InChI is InChI=1S/C34H39ClF2N6O4/c1-33(2,3)47-32(44)43-14-13-42(17-22(43)11-12-38)30-25-19-45-28(24-9-5-7-21-8-6-10-26(35)29(21)24)15-27(25)39-31(40-30)46-18-23-16-34(36,37)20-41(23)4/h5-10,22-23,28H,11,13-20H2,1-4H3/t22-,23-,28?/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 669.17 g/mol, XLogP of 6.15, 6 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-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 167317634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).