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

C32H38N10O4 — CID 158182397

IUPACtert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C32H38N10O4/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24/h4-8,16-19,22,26H,9-15,20-21H2,1-3H3/t26-/m0/s1
InChIKeyGYGFRCGBNFRYAW-SANMLTNESA-N
MW626.72 g/mol
LogP2.64
Rot. Bonds8

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

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 158182397) has the molecular formula C32H38N10O4 and a molecular weight of 626.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID158182397
Molecular FormulaC32H38N10O4
Molecular Weight626.72 g/mol
Exact Mass626.31
IUPAC Nametert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1
InChIInChI=1S/C32H38N10O4/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24/h4-8,16-19,22,26H,9-15,20-21H2,1-3H3/t26-/m0/s1
InChIKeyGYGFRCGBNFRYAW-SANMLTNESA-N
XLogP2.64
TPSA144.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Related Compounds

tert-butyl 4-[4-[2-[(2S)-2-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 142715526
Tert-butyl 4-[4-[[4-[1-[(4-fluorophenyl)methyl]-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 161296600
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
(S)-tert-butyl 2-((4-(4-(4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl)-1,3,5-triazin-2-ylamino)-1H-pyrazol-1-yl)methyl)morpholine-4-carboxylate
CID 118022966
[2-[4-[4-[[1-(Morpholin-2-ylmethyl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone
CID 118031506
Tert-butyl morpholine-4-carboxylate;[2-[4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-phenylmethanone
CID 144832614
2-[2-Methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-(2-morpholin-4-ylpyrimidin-5-yl)ethanone
CID 147529813
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 157249731
Tert-butyl 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 157473316
Tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;methane;oxolane
CID 157610583
tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 158182396
Tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;ethane;oxolane
CID 158736836

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 158182397) is tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is GYGFRCGBNFRYAW-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N10O4/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24/h4-8,16-19,22,26H,9-15,20-21H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 626.72 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 158182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).