tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate

C28H36N6O2 — CID 77248283

IUPACtert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccnc(NC3CCCCC3)c2)c2nccc3cnccc23)C1
InChIInChI=1S/C28H36N6O2/c1-28(2,3)36-27(35)33-16-12-23(19-33)34(26-24-11-13-29-18-20(24)9-14-31-26)22-10-15-30-25(17-22)32-21-7-5-4-6-8-21/h9-11,13-15,17-18,21,23H,4-8,12,16,19H2,1-3H3,(H,30,32)
InChIKeyGCRISYCYRHLZMJ-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 77248283) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate
PubChem CID77248283
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Nametert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccnc(NC3CCCCC3)c2)c2nccc3cnccc23)C1
InChIInChI=1S/C28H36N6O2/c1-28(2,3)36-27(35)33-16-12-23(19-33)34(26-24-11-13-29-18-20(24)9-14-31-26)22-10-15-30-25(17-22)32-21-7-5-4-6-8-21/h9-11,13-15,17-18,21,23H,4-8,12,16,19H2,1-3H3,(H,30,32)
InChIKeyGCRISYCYRHLZMJ-UHFFFAOYSA-N
XLogP5.92
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl 4-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]piperazine-1-carboxylate
CID 46899900
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 3-[isoquinolin-4-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 175301075
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate (CID 77248283) is tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(c2ccnc(NC3CCCCC3)c2)c2nccc3cnccc23)C1.
What is the InChIKey of tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GCRISYCYRHLZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-28(2,3)36-27(35)33-16-12-23(19-33)34(26-24-11-13-29-18-20(24)9-14-31-26)22-10-15-30-25(17-22)32-21-7-5-4-6-8-21/h9-11,13-15,17-18,21,23H,4-8,12,16,19H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 488.64 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(cyclohexylamino)-4-pyridinyl]-(2,6-naphthyridin-1-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 77248283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).