tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate

C28H40ClN7O6 — CID 164545715

IUPACtert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1OCc1c(Cl)ncnc1N1CCOCC1
InChIInChI=1S/C28H40ClN7O6/c1-27(2,3)41-25(37)33-20-15-22(34-7-9-36(10-8-34)26(38)42-28(4,5)6)30-16-21(20)40-17-19-23(29)31-18-32-24(19)35-11-13-39-14-12-35/h15-16,18H,7-14,17H2,1-6H3,(H,30,33,37)
InChIKeyXWZOKERLGZKVMU-UHFFFAOYSA-N
MW606.12 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 164545715) has the molecular formula C28H40ClN7O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID164545715
Molecular FormulaC28H40ClN7O6
Molecular Weight606.12 g/mol
Exact Mass605.27
IUPAC Nametert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1OCc1c(Cl)ncnc1N1CCOCC1
InChIInChI=1S/C28H40ClN7O6/c1-27(2,3)41-25(37)33-20-15-22(34-7-9-36(10-8-34)26(38)42-28(4,5)6)30-16-21(20)40-17-19-23(29)31-18-32-24(19)35-11-13-39-14-12-35/h15-16,18H,7-14,17H2,1-6H3,(H,30,33,37)
InChIKeyXWZOKERLGZKVMU-UHFFFAOYSA-N
XLogP4.34
TPSA131.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[3-bromo-4-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-5-nitrophenyl]azetidine-1-carboxylate
CID 164545499
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
tert-butyl N-(5-chloro-3-fluoro-2-morpholin-4-yl-4-pyridinyl)carbamate
CID 139405218
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[4-[(4-chloro-6-thiomorpholin-4-ylpyrimidin-5-yl)methoxy]-3-(methoxyamino)-5-methylphenyl]piperidine-1-carboxylate
CID 167142011
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate (CID 164545715) is tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1OCc1c(Cl)ncnc1N1CCOCC1.
What is the InChIKey of tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XWZOKERLGZKVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN7O6/c1-27(2,3)41-25(37)33-20-15-22(34-7-9-36(10-8-34)26(38)42-28(4,5)6)30-16-21(20)40-17-19-23(29)31-18-32-24(19)35-11-13-39-14-12-35/h15-16,18H,7-14,17H2,1-6H3,(H,30,33,37).
What are the key properties of tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 606.12 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-chloro-6-morpholin-4-ylpyrimidin-5-yl)methoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 164545715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).