tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate

C31H37N11O4 — CID 118022963

IUPACtert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cn2cc(Nc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C31H37N11O4/c1-31(2,3)46-30(44)41-13-14-45-25(19-41)20-42-18-24(17-36-42)37-27-34-21-35-29(38-27)40-11-9-39(10-12-40)28-32-15-23(16-33-28)26(43)22-7-5-4-6-8-22/h4-8,15-18,21,25H,9-14,19-20H2,1-3H3,(H,34,35,37,38)
InChIKeyVPIOCEXIIMNVTN-UHFFFAOYSA-N
MW627.71 g/mol
LogP2.80
Rot. Bonds8

About tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 118022963) has the molecular formula C31H37N11O4 and a molecular weight of 627.71 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID118022963
Molecular FormulaC31H37N11O4
Molecular Weight627.71 g/mol
Exact Mass627.30
IUPAC Nametert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(Cn2cc(Nc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C31H37N11O4/c1-31(2,3)46-30(44)41-13-14-45-25(19-41)20-42-18-24(17-36-42)37-27-34-21-35-29(38-27)40-11-9-39(10-12-40)28-32-15-23(16-33-28)26(43)22-7-5-4-6-8-22/h4-8,15-18,21,25H,9-14,19-20H2,1-3H3,(H,34,35,37,38)
InChIKeyVPIOCEXIIMNVTN-UHFFFAOYSA-N
XLogP2.80
TPSA156.62 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

4-fluoro-N-methyl-3-[2-[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethyl]benzamide
CID 90435660
N-[2-[(3R)-4-(6-fluoropyrimidin-4-yl)-3-(methoxymethyl)piperazin-1-yl]pyrimidin-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 172271821
N-[4-fluoro-2-[(3R)-3-(methoxymethyl)-4-pyrimidin-2-ylpiperazin-1-yl]pyrimidin-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 172271889
N-[2-[(3R)-3-(2-fluoroethoxymethyl)-4-pyrimidin-2-ylpiperazin-1-yl]pyrimidin-5-yl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 172272061
6-[2-(methylamino)pyrimidin-5-yl]-8-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 58093761
6-(2-Aminopyrimidin-5-yl)-8-[(1-methylpyrazol-4-yl)amino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
CID 58093934
6-(2-Aminopyrimidin-5-yl)-8-[4-(1-methylpyrazol-4-yl)anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
CID 66888014
6-(2-Aminopyrimidin-5-yl)-8-[4-[1-(2-methoxyethyl)pyrazol-4-yl]anilino]-2-(2-morpholin-4-ylethyl)-2,7-naphthyridin-1-one
CID 66888191
6-(2-Aminopyrimidin-5-yl)-2-methyl-8-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]-2,7-naphthyridin-1-one
CID 66888199
6-(2-methoxypyrimidin-5-yl)-8-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]-2H-2,7-naphthyridin-1-one
CID 66888394
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
CID 67321537
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 67322413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 118022963) is tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cn2cc(Nc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.
What is the InChIKey of tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is VPIOCEXIIMNVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N11O4/c1-31(2,3)46-30(44)41-13-14-45-25(19-41)20-42-18-24(17-36-42)37-27-34-21-35-29(38-27)40-11-9-39(10-12-40)28-32-15-23(16-33-28)26(43)22-7-5-4-6-8-22/h4-8,15-18,21,25H,9-14,19-20H2,1-3H3,(H,34,35,37,38).
What are the key properties of tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 627.71 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118022963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).