tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate

C40H38N4O3 — CID 140889267

IUPACtert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ncnc3c2c(-c2ccco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C40H38N4O3/c1-39(2,3)47-38(45)43-32-22-13-15-28(25-32)36-35-33(34-23-14-24-46-34)26-44(37(35)42-27-41-36)40(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-12,14-21,23-24,26-27,32H,13,22,25H2,1-3H3,(H,43,45)/t32-/m0/s1
InChIKeyZTAMXAMVDBTNMG-YTTGMZPUSA-N
MW622.77 g/mol
LogP8.99
Rot. Bonds7

About tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate

tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate (PubChem CID 140889267) has the molecular formula C40H38N4O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate
PubChem CID140889267
Molecular FormulaC40H38N4O3
Molecular Weight622.77 g/mol
Exact Mass622.29
IUPAC Nametert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC=C(c2ncnc3c2c(-c2ccco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C40H38N4O3/c1-39(2,3)47-38(45)43-32-22-13-15-28(25-32)36-35-33(34-23-14-24-46-34)26-44(37(35)42-27-41-36)40(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-12,14-21,23-24,26-27,32H,13,22,25H2,1-3H3,(H,43,45)/t32-/m0/s1
InChIKeyZTAMXAMVDBTNMG-YTTGMZPUSA-N
XLogP8.99
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 140784008
N-[3-[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate (CID 140889267) is tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC=C(c2ncnc3c2c(-c2ccco2)cn3C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate?
The InChIKey is ZTAMXAMVDBTNMG-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H38N4O3/c1-39(2,3)47-38(45)43-32-22-13-15-28(25-32)36-35-33(34-23-14-24-46-34)26-44(37(35)42-27-41-36)40(29-16-7-4-8-17-29,30-18-9-5-10-19-30)31-20-11-6-12-21-31/h4-12,14-21,23-24,26-27,32H,13,22,25H2,1-3H3,(H,43,45)/t32-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate has a molecular weight of 622.77 g/mol, XLogP of 8.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[5-(furan-2-yl)-7-tritylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 140889267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).