tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate

C38H32Cl2N6O4 — CID 67319957

IUPACtert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cccc(Nc2nc(-c3cccc4c3oc3ccccc34)cc3ccnn23)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H32Cl2N6O4/c1-38(2,3)50-37(48)41-21-29(22-14-15-30(39)31(40)18-22)35(47)43-23-8-6-9-24(19-23)44-36-45-32(20-25-16-17-42-46(25)36)28-12-7-11-27-26-10-4-5-13-33(26)49-34(27)28/h4-20,29H,21H2,1-3H3,(H,41,48)(H,43,47)(H,44,45)
InChIKeyFUWKFUXCMRFXFG-UHFFFAOYSA-N
MW707.62 g/mol
LogP9.59
Rot. Bonds8

About tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate (PubChem CID 67319957) has the molecular formula C38H32Cl2N6O4 and a molecular weight of 707.62 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate
PubChem CID67319957
Molecular FormulaC38H32Cl2N6O4
Molecular Weight707.62 g/mol
Exact Mass706.19
IUPAC Nametert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cccc(Nc2nc(-c3cccc4c3oc3ccccc34)cc3ccnn23)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H32Cl2N6O4/c1-38(2,3)50-37(48)41-21-29(22-14-15-30(39)31(40)18-22)35(47)43-23-8-6-9-24(19-23)44-36-45-32(20-25-16-17-42-46(25)36)28-12-7-11-27-26-10-4-5-13-33(26)49-34(27)28/h4-20,29H,21H2,1-3H3,(H,41,48)(H,43,47)(H,44,45)
InChIKeyFUWKFUXCMRFXFG-UHFFFAOYSA-N
XLogP9.59
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.62
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate with MolForge

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Related Compounds

4-(aminomethyl)-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67319437
2-amino-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67320165
tert-butyl N-[[4-[[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]carbamoyl]phenyl]methyl]-N-[2-(oxan-2-yloxy)ethyl]carbamate
CID 67319237
tert-butyl N-[2-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
CID 156902609
tert-butyl N-[3-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]carbamate
CID 156902638
tert-butyl N-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]carbamate
CID 156902552
tert-butyl N-[2-[4-[[3-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
CID 69021120
tert-butyl N-[2-[4-[[4-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]propan-2-yl]carbamate
CID 156902528
tert-butyl N-[2-[3-[[4-[(6-dibenzofuran-4-ylpyrimidin-4-yl)amino]phenyl]carbamoyl]phenyl]ethyl]carbamate
CID 69023371
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
tert-butyl N-[(2S)-3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 129379308
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate (CID 67319957) is tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCC(C(=O)Nc1cccc(Nc2nc(-c3cccc4c3oc3ccccc34)cc3ccnn23)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate?
The InChIKey is FUWKFUXCMRFXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32Cl2N6O4/c1-38(2,3)50-37(48)41-21-29(22-14-15-30(39)31(40)18-22)35(47)43-23-8-6-9-24(19-23)44-36-45-32(20-25-16-17-42-46(25)36)28-12-7-11-27-26-10-4-5-13-33(26)49-34(27)28/h4-20,29H,21H2,1-3H3,(H,41,48)(H,43,47)(H,44,45).
What are the key properties of tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate has a molecular weight of 707.62 g/mol, XLogP of 9.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]anilino]-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 67319957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).