tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

C31H33N7O3 — CID 44538896

IUPACtert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)cn2)CC1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)36-16-13-23(14-17-36)38-20-22(19-34-38)29-35-26(27-28(32)33-15-18-37(27)29)21-9-11-25(12-10-21)40-24-7-5-4-6-8-24/h4-12,15,18-20,23H,13-14,16-17H2,1-3H3,(H2,32,33)
InChIKeyBLTFSVBOOFYPLO-UHFFFAOYSA-N
MW551.65 g/mol
LogP6.21
Rot. Bonds5

About tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 44538896) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID44538896
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Nametert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)cn2)CC1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)36-16-13-23(14-17-36)38-20-22(19-34-38)29-35-26(27-28(32)33-15-18-37(27)29)21-9-11-25(12-10-21)40-24-7-5-4-6-8-24/h4-12,15,18-20,23H,13-14,16-17H2,1-3H3,(H2,32,33)
InChIKeyBLTFSVBOOFYPLO-UHFFFAOYSA-N
XLogP6.21
TPSA112.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 90150186
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-(4-imidazo[1,2-a]pyridin-6-ylpyrazol-1-yl)piperidine-1-carboxylate
CID 67442823
3-(4-aminophenyl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44538701
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
3-(furan-3-yl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44538803
3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44538805
tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53487960
tert-butyl 4-[4-(7-amino-2-chloro-3-methylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 66759891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 44538896) is tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccn34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BLTFSVBOOFYPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-31(2,3)41-30(39)36-16-13-23(14-17-36)38-20-22(19-34-38)29-35-26(27-28(32)33-15-18-37(27)29)21-9-11-25(12-10-21)40-24-7-5-4-6-8-24/h4-12,15,18-20,23H,13-14,16-17H2,1-3H3,(H2,32,33).
What are the key properties of tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 551.65 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).