tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate

C28H26N6O2 — CID 91081453

IUPACtert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2cccnc2)C(c2ccc(C#N)cc2)c2cccnc2)n1
InChIInChI=1S/C28H26N6O2/c1-28(2,3)36-27(35)33-24-9-4-10-25(32-24)34(23-8-6-16-31-19-23)26(22-7-5-15-30-18-22)21-13-11-20(17-29)12-14-21/h4-16,18-19,26H,1-3H3,(H,32,33,35)
InChIKeyMXDHGBMJGVABOV-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.02
Rot. Bonds6

About tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate

tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate (PubChem CID 91081453) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
PubChem CID91081453
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Nametert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N(c2cccnc2)C(c2ccc(C#N)cc2)c2cccnc2)n1
InChIInChI=1S/C28H26N6O2/c1-28(2,3)36-27(35)33-24-9-4-10-25(32-24)34(23-8-6-16-31-19-23)26(22-7-5-15-30-18-22)21-13-11-20(17-29)12-14-21/h4-16,18-19,26H,1-3H3,(H,32,33,35)
InChIKeyMXDHGBMJGVABOV-UHFFFAOYSA-N
XLogP6.02
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)anilino]-2-pyridinyl]carbamate
CID 25053938
tert-butyl N-[6-[dipyridin-3-ylmethyl-(6-ethoxy-3-pyridinyl)amino]-3-pyridinyl]carbamate
CID 25056021
6-chloro-N-(dipyridin-3-ylmethyl)-N-pyridin-3-ylpyridin-2-amine
CID 25053933
tert-butyl N-[6-(1-morpholin-4-yl-2,2-dipyridin-3-ylethyl)-2-pyridinyl]carbamate
CID 90939785
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-(2-pyridin-3-ylpyrimidin-4-yl)carbamate
CID 175481967
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-[6-[methyl-[2-(prop-2-enoylamino)ethyl]amino]-2-pyridinyl]carbamate
CID 118116622
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-[6-(5-fluoro-2-pyridinyl)-2-pyridinyl]carbamate
CID 171682686

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate (CID 91081453) is tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(N(c2cccnc2)C(c2ccc(C#N)cc2)c2cccnc2)n1.
What is the InChIKey of tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate?
The InChIKey is MXDHGBMJGVABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-28(2,3)36-27(35)33-24-9-4-10-25(32-24)34(23-8-6-16-31-19-23)26(22-7-5-15-30-18-22)21-13-11-20(17-29)12-14-21/h4-16,18-19,26H,1-3H3,(H,32,33,35).
What are the key properties of tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate has a molecular weight of 478.56 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(4-cyanophenyl)-pyridin-3-ylmethyl]-pyridin-3-ylamino]-2-pyridinyl]carbamate is sourced from PubChem (CID 91081453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).