tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

C26H31N7O2 — CID 123163997

IUPACtert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCn1cc(-c2cccc(C3=NCC(c4cnn(CC5CN(C(=O)OC(C)(C)C)C5)c4)=CN3)c2)cn1
InChIInChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)32-13-18(14-32)15-33-17-23(12-30-33)21-9-27-24(28-10-21)20-7-5-6-19(8-20)22-11-29-31(4)16-22/h5-9,11-12,16-18H,10,13-15H2,1-4H3,(H,27,28)
InChIKeyKSPJDGMNWCJSMS-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 123163997) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID123163997
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCn1cc(-c2cccc(C3=NCC(c4cnn(CC5CN(C(=O)OC(C)(C)C)C5)c4)=CN3)c2)cn1
InChIInChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)32-13-18(14-32)15-33-17-23(12-30-33)21-9-27-24(28-10-21)20-7-5-6-19(8-20)22-11-29-31(4)16-22/h5-9,11-12,16-18H,10,13-15H2,1-4H3,(H,27,28)
InChIKeyKSPJDGMNWCJSMS-UHFFFAOYSA-N
XLogP3.54
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate
CID 121347829
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 122240953
tert-butyl 3-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172914755
tert-butyl 3-[[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
CID 172915325
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
tert-butyl 3-(pyrazol-1-ylmethyl)azetidine-1-carboxylate
CID 67979283
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
CID 171362114
tert-butyl 3-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655486
methyl 6-(2,6-difluorophenyl)-4-[[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]amino]pyridazine-3-carboxylate
CID 151078838
tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 123163997) is tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is Cn1cc(-c2cccc(C3=NCC(c4cnn(CC5CN(C(=O)OC(C)(C)C)C5)c4)=CN3)c2)cn1.
What is the InChIKey of tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is KSPJDGMNWCJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-26(2,3)35-25(34)32-13-18(14-32)15-33-17-23(12-30-33)21-9-27-24(28-10-21)20-7-5-6-19(8-20)22-11-29-31(4)16-22/h5-9,11-12,16-18H,10,13-15H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]-1,4-dihydropyrimidin-5-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123163997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).