tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate

C35H30FN5O4 — CID 91608054

IUPACtert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2ccncn2)c2cccc3c2oc2ccccc23)c(F)c1
InChIInChI=1S/C35H30FN5O4/c1-35(2,3)45-34(43)38-21-23-16-17-27(28(36)20-23)33(42)40(24-10-5-4-6-11-24)41(31-18-19-37-22-39-31)29-14-9-13-26-25-12-7-8-15-30(25)44-32(26)29/h4-20,22H,21H2,1-3H3,(H,38,43)
InChIKeyYRRRLDRLRCGEKP-UHFFFAOYSA-N
MW603.65 g/mol
LogP7.94
Rot. Bonds7

About tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate (PubChem CID 91608054) has the molecular formula C35H30FN5O4 and a molecular weight of 603.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate
PubChem CID91608054
Molecular FormulaC35H30FN5O4
Molecular Weight603.65 g/mol
Exact Mass603.23
IUPAC Nametert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2ccncn2)c2cccc3c2oc2ccccc23)c(F)c1
InChIInChI=1S/C35H30FN5O4/c1-35(2,3)45-34(43)38-21-23-16-17-27(28(36)20-23)33(42)40(24-10-5-4-6-11-24)41(31-18-19-37-22-39-31)29-14-9-13-26-25-12-7-8-15-30(25)44-32(26)29/h4-20,22H,21H2,1-3H3,(H,38,43)
InChIKeyYRRRLDRLRCGEKP-UHFFFAOYSA-N
XLogP7.94
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate with MolForge

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Related Compounds

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CID 91480008
4-(aminomethyl)-N-[3-[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-4-methylphenyl]benzamide
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tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
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tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 66877970
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[(6-fluoroquinolin-5-yl)methyl]carbamate
CID 177323312
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate (CID 91608054) is tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N(c2ccccc2)N(c2ccncn2)c2cccc3c2oc2ccccc23)c(F)c1.
What is the InChIKey of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
The InChIKey is YRRRLDRLRCGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O4/c1-35(2,3)45-34(43)38-21-23-16-17-27(28(36)20-23)33(42)40(24-10-5-4-6-11-24)41(31-18-19-37-22-39-31)29-14-9-13-26-25-12-7-8-15-30(25)44-32(26)29/h4-20,22H,21H2,1-3H3,(H,38,43).
What are the key properties of tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate has a molecular weight of 603.65 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[dibenzofuran-4-yl(pyrimidin-4-yl)amino]-phenylcarbamoyl]-3-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 91608054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).