tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C25H26N8O3 — CID 86685331

IUPACtert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCn1ccc(-c2cc3nccn3c(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cc1=O
InChIInChI=1S/C25H26N8O3/c1-24(2,3)36-23(35)31-15-25(16-31,7-8-26)33-11-6-18(29-33)22-28-19(14-20-27-9-12-32(20)22)17-5-10-30(4)21(34)13-17/h5-6,9-14H,7,15-16H2,1-4H3
InChIKeyWLRQVJISUOUGGP-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 86685331) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID86685331
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Nametert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCn1ccc(-c2cc3nccn3c(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cc1=O
InChIInChI=1S/C25H26N8O3/c1-24(2,3)36-23(35)31-15-25(16-31,7-8-26)33-11-6-18(29-33)22-28-19(14-20-27-9-12-32(20)22)17-5-10-30(4)21(34)13-17/h5-6,9-14H,7,15-16H2,1-4H3
InChIKeyWLRQVJISUOUGGP-UHFFFAOYSA-N
XLogP2.82
TPSA123.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

US9777003, Example 91
CID 118159415
US20240083900, Example 201
CID 163301331
2-(3-(4-(7-(1-Methyl-1H-pyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl)-1H-pyrazol-1-yl)-1-(3,3,3-trifluoropropanoyl)azetidin-3-yl)acetonitrile
CID 67455066
2-[3-[4-[7-(1-Methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]acetonitrile
CID 67456938
2-[3-[3-[7-(1-Methyl-6-oxopyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
CID 68231829
2-(3-(3-(7-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)imidazo[1,2-c]pyrimidin-5-yl)-1H-pyrazol-1-yl)-1-(2,2,2-trifluoroethyl)azetidin-3-yl)acetonitrile
CID 68231932
4-[5-[1-[3-(2-Fluoroethyl)-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]imidazo[1,2-c]pyrimidin-7-yl]-1-methylpyridin-2-one
CID 71522839
tert-butyl 3-(cyanomethyl)-3-(4-(7-(4-(trifluoromethyl)phenyl)imidazo[1,2-c]pyrimidin-5-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 86685332
tert-butyl 3-(2-fluoroethyl)-3-(4-(7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 86729211
3-(2-Fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 89501142
1-[3-(2-Fluoroethyl)-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone
CID 89509957
3-(2-fluoroethyl)-N,N-dimethyl-3-[4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 89509961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 86685331) is tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is Cn1ccc(-c2cc3nccn3c(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cc1=O.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is WLRQVJISUOUGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-24(2,3)36-23(35)31-15-25(16-31,7-8-26)33-11-6-18(29-33)22-28-19(14-20-27-9-12-32(20)22)17-5-10-30(4)21(34)13-17/h5-6,9-14H,7,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 486.54 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-[3-[7-(1-methyl-2-oxo-4-pyridinyl)imidazo[1,2-c]pyrimidin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 86685331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).