tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

C28H31N7O2 — CID 86694863

IUPACtert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3cc(C4CC4)cc(Nc4cc(C#N)ccn4)n3)cn2)C1
InChIInChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)32-22-9-11-35(17-22)26-7-6-20(16-31-26)23-13-21(19-4-5-19)14-25(33-23)34-24-12-18(15-29)8-10-30-24/h6-8,10,12-14,16,19,22H,4-5,9,11,17H2,1-3H3,(H,32,36)(H,30,33,34)/t22-/m1/s1
InChIKeyDRBPLWMFEIBWPJ-JOCHJYFZSA-N
MW497.60 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 86694863) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID86694863
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Nametert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3cc(C4CC4)cc(Nc4cc(C#N)ccn4)n3)cn2)C1
InChIInChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)32-22-9-11-35(17-22)26-7-6-20(16-31-26)23-13-21(19-4-5-19)14-25(33-23)34-24-12-18(15-29)8-10-30-24/h6-8,10,12-14,16,19,22H,4-5,9,11,17H2,1-3H3,(H,32,36)(H,30,33,34)/t22-/m1/s1
InChIKeyDRBPLWMFEIBWPJ-JOCHJYFZSA-N
XLogP5.13
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-cyclopropyl-6-(6-piperazin-1-yl-3-pyridinyl)-2-pyridinyl]amino]pyridine-4-carbonitrile;hydrochloride
CID 86694846
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
2-[[4-cyclopropyl-6-[6-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 56970057
2-[[4-cyclopropyl-6-[5-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 56968316
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 142318568
N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]acetamide
CID 119098943
tert-butyl N-[3-[[1-(5-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 141397022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 86694863) is tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ccc(-c3cc(C4CC4)cc(Nc4cc(C#N)ccn4)n3)cn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is DRBPLWMFEIBWPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-28(2,3)37-27(36)32-22-9-11-35(17-22)26-7-6-20(16-31-26)23-13-21(19-4-5-19)14-25(33-23)34-24-12-18(15-29)8-10-30-24/h6-8,10,12-14,16,19,22H,4-5,9,11,17H2,1-3H3,(H,32,36)(H,30,33,34)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-[6-[(4-cyano-2-pyridinyl)amino]-4-cyclopropyl-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86694863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).