tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate

C34H38N6O5 — CID 166833028

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate
SMILESCc1c(Nc2ccc(C(=O)Nc3cccc(Nc4ccncc4)c3)cc2)ccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H38N6O5/c1-22-28(17-20-36-29(22)40(31(42)44-33(2,3)4)32(43)45-34(5,6)7)38-24-13-11-23(12-14-24)30(41)39-27-10-8-9-26(21-27)37-25-15-18-35-19-16-25/h8-21H,1-7H3,(H,35,37)(H,36,38)(H,39,41)
InChIKeyNPDHCLXIKUDCBT-UHFFFAOYSA-N
MW610.72 g/mol
LogP8.20
Rot. Bonds7

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate (PubChem CID 166833028) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate
PubChem CID166833028
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate
SMILESCc1c(Nc2ccc(C(=O)Nc3cccc(Nc4ccncc4)c3)cc2)ccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H38N6O5/c1-22-28(17-20-36-29(22)40(31(42)44-33(2,3)4)32(43)45-34(5,6)7)38-24-13-11-23(12-14-24)30(41)39-27-10-8-9-26(21-27)37-25-15-18-35-19-16-25/h8-21H,1-7H3,(H,35,37)(H,36,38)(H,39,41)
InChIKeyNPDHCLXIKUDCBT-UHFFFAOYSA-N
XLogP8.20
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[(2-amino-4-pyridinyl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157043383
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
4-[(2-ethyl-3-methyl-4-pyridinyl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 170229291
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
4-[(3-chloro-2-methyl-4-pyridinyl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043679
4-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157044269
N-(3-anilinophenyl)-4-(pyridin-4-ylmethyl)benzamide
CID 168823701
tert-butyl N-[4-[[3-[(2-dibenzofuran-4-yl-4-pyridinyl)amino]phenyl]carbamoyl]phenyl]carbamate
CID 156902552
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
4-[(6-methylquinolin-4-yl)amino]-3-phosphanyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225894
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate (CID 166833028) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate is Cc1c(Nc2ccc(C(=O)Nc3cccc(Nc4ccncc4)c3)cc2)ccnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate?
The InChIKey is NPDHCLXIKUDCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-22-28(17-20-36-29(22)40(31(42)44-33(2,3)4)32(43)45-34(5,6)7)38-24-13-11-23(12-14-24)30(41)39-27-10-8-9-26(21-27)37-25-15-18-35-19-16-25/h8-21H,1-7H3,(H,35,37)(H,36,38)(H,39,41).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate has a molecular weight of 610.72 g/mol, XLogP of 8.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-methyl-4-[4-[[3-(pyridin-4-ylamino)phenyl]carbamoyl]anilino]-2-pyridinyl]carbamate is sourced from PubChem (CID 166833028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).