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

C32H44FN7O3 — CID 140851262

IUPACtert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN7O3/c1-21-10-11-26(33)22(2)28(21)38-14-12-25-27(19-38)35-30(42-20-23-9-8-13-37(23)7)36-29(25)39-15-16-40(24(18-39)17-34-6)31(41)43-32(3,4)5/h10-11,23-24H,8-9,12-20H2,1-5,7H3/t23-,24-/m0/s1
InChIKeyXYKKFKFQUZWASM-ZEQRLZLVSA-N
MW593.75 g/mol
LogP4.61
Rot. Bonds6

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

tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851262) has the molecular formula C32H44FN7O3 and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID140851262
Molecular FormulaC32H44FN7O3
Molecular Weight593.75 g/mol
Exact Mass593.35
IUPAC Nametert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN7O3/c1-21-10-11-26(33)22(2)28(21)38-14-12-25-27(19-38)35-30(42-20-23-9-8-13-37(23)7)36-29(25)39-15-16-40(24(18-39)17-34-6)31(41)43-32(3,4)5/h10-11,23-24H,8-9,12-20H2,1-5,7H3/t23-,24-/m0/s1
InChIKeyXYKKFKFQUZWASM-ZEQRLZLVSA-N
XLogP4.61
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851262) is tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc(F)c2C)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is XYKKFKFQUZWASM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H44FN7O3/c1-21-10-11-26(33)22(2)28(21)38-14-12-25-27(19-38)35-30(42-20-23-9-8-13-37(23)7)36-29(25)39-15-16-40(24(18-39)17-34-6)31(41)43-32(3,4)5/h10-11,23-24H,8-9,12-20H2,1-5,7H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 593.75 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-(3-fluoro-2,6-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).