tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate

C23H26N6O3 — CID 91203351

IUPACtert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N(c2ccncn2)c2cccc(-c3cccnc3)n2)C1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-13-18(19(30)14-28)29(20-9-11-25-15-26-20)21-8-4-7-17(27-21)16-6-5-10-24-12-16/h4-12,15,18-19,30H,13-14H2,1-3H3
InChIKeyCASCPQAVEIRXNS-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate (PubChem CID 91203351) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate
PubChem CID91203351
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(N(c2ccncn2)c2cccc(-c3cccnc3)n2)C1
InChIInChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-13-18(19(30)14-28)29(20-9-11-25-15-26-20)21-8-4-7-17(27-21)16-6-5-10-24-12-16/h4-12,15,18-19,30H,13-14H2,1-3H3
InChIKeyCASCPQAVEIRXNS-UHFFFAOYSA-N
XLogP3.05
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
US9758538, Example 24
CID 124193944
US9758538, Example 34
CID 124193953
US9758538, Example 40
CID 124194873
Nvp-clr457
CID 71682837
4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
1-[3-[1-[6-(2-Aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]piperidin-4-ol
CID 66825847
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
2-methyl-6-[[(2S)-2-(3-methyl-2-pyridinyl)pyrrolidin-1-yl]methyl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 138501427
(4S)-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 145951582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate (CID 91203351) is tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(N(c2ccncn2)c2cccc(-c3cccnc3)n2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate?
The InChIKey is CASCPQAVEIRXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-23(2,3)32-22(31)28-13-18(19(30)14-28)29(20-9-11-25-15-26-20)21-8-4-7-17(27-21)16-6-5-10-24-12-16/h4-12,15,18-19,30H,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-[(6-pyridin-3-yl-2-pyridinyl)-pyrimidin-4-ylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91203351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).