tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C22H26N6O3 — CID 73350444

IUPACtert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(29)28-17-4-5-18(28)13-27(12-17)20-25-10-19(11-26-20)30-14-15-6-7-24-9-16(15)8-23/h6-7,9-11,17-18H,4-5,12-14H2,1-3H3
InChIKeyHWNIBXURQQWAOI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 73350444) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID73350444
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2
InChIInChI=1S/C22H26N6O3/c1-22(2,3)31-21(29)28-17-4-5-18(28)13-27(12-17)20-25-10-19(11-26-20)30-14-15-6-7-24-9-16(15)8-23/h6-7,9-11,17-18H,4-5,12-14H2,1-3H3
InChIKeyHWNIBXURQQWAOI-UHFFFAOYSA-N
XLogP2.91
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030054
Tert-butyl 4-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029603
Tert-butyl 4-{5-[(3-methoxypyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51029782
Tert-butyl 4-{5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030053
4-[[2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 51030056
propan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030336
2-cyanopropan-2-yl (3R)-4-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 51030529
4-((2-(4-(5-Isopropyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030710
(R)-4-((2-(4-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030711
Tert-butyl 4-{5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030811
4-((2-(4-(5-(Difluoromethyl)-1,2,4-oxadiazol-3-yl)-2-methylpiperazin-1-yl) pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030896
(R)-4-((2-(2-methyl-4-(3-(trifluoro-methyl)-1,2,4-oxadiazol-5-yl)piperazin-1-yl)pyrimidin-5-yloxy)methyl)nicotinonitrile
CID 51030897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 73350444) is tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1ncc(OCc3ccncc3C#N)cn1)C2.
What is the InChIKey of tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HWNIBXURQQWAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)31-21(29)28-17-4-5-18(28)13-27(12-17)20-25-10-19(11-26-20)30-14-15-6-7-24-9-16(15)8-23/h6-7,9-11,17-18H,4-5,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 73350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).