tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate

C37H31BrN6O4 — CID 91480008

IUPACtert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2c(Br)ccc3c2oc2ccccc23)c2nccc3ccnn23)cc1
InChIInChI=1S/C37H31BrN6O4/c1-37(2,3)48-36(46)40-23-24-13-15-25(16-14-24)34(45)43(27-9-5-4-6-10-27)44(35-39-21-19-26-20-22-41-42(26)35)32-30(38)18-17-29-28-11-7-8-12-31(28)47-33(29)32/h4-22H,23H2,1-3H3,(H,40,46)
InChIKeyROKDYPQZTUWPSK-UHFFFAOYSA-N
MW703.60 g/mol
LogP8.82
Rot. Bonds7

About tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 91480008) has the molecular formula C37H31BrN6O4 and a molecular weight of 703.60 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate
PubChem CID91480008
Molecular FormulaC37H31BrN6O4
Molecular Weight703.60 g/mol
Exact Mass702.16
IUPAC Nametert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2c(Br)ccc3c2oc2ccccc23)c2nccc3ccnn23)cc1
InChIInChI=1S/C37H31BrN6O4/c1-37(2,3)48-36(46)40-23-24-13-15-25(16-14-24)34(45)43(27-9-5-4-6-10-27)44(35-39-21-19-26-20-22-41-42(26)35)32-30(38)18-17-29-28-11-7-8-12-31(28)47-33(29)32/h4-22H,23H2,1-3H3,(H,40,46)
InChIKeyROKDYPQZTUWPSK-UHFFFAOYSA-N
XLogP8.82
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.60
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
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tert-butyl N-[[4-[[(2-methylpyridine-3-carbonyl)amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-(furan-3-ylmethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate (CID 91480008) is tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2c(Br)ccc3c2oc2ccccc23)c2nccc3ccnn23)cc1.
What is the InChIKey of tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is ROKDYPQZTUWPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BrN6O4/c1-37(2,3)48-36(46)40-23-24-13-15-25(16-14-24)34(45)43(27-9-5-4-6-10-27)44(35-39-21-19-26-20-22-41-42(26)35)32-30(38)18-17-29-28-11-7-8-12-31(28)47-33(29)32/h4-22H,23H2,1-3H3,(H,40,46).
What are the key properties of tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 703.60 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(3-bromodibenzofuran-4-yl)-pyrazolo[1,5-c]pyrimidin-7-ylamino]-phenylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91480008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).