tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine

C28H42N6O6 — CID 159600082

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)ccn1.Nc1cc(N2CCOCC2)ccn1
InChIInChI=1S/C19H29N3O5.C9H13N3O/c1-18(2,3)26-16(23)22(17(24)27-19(4,5)6)15-13-14(7-8-20-15)21-9-11-25-12-10-21;10-9-7-8(1-2-11-9)12-3-5-13-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6H2,(H2,10,11)
InChIKeyMLJCPBPTSWYZHM-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine (PubChem CID 159600082) has the molecular formula C28H42N6O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine
PubChem CID159600082
Molecular FormulaC28H42N6O6
Molecular Weight558.68 g/mol
Exact Mass558.32
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)ccn1.Nc1cc(N2CCOCC2)ccn1
InChIInChI=1S/C19H29N3O5.C9H13N3O/c1-18(2,3)26-16(23)22(17(24)27-19(4,5)6)15-13-14(7-8-20-15)21-9-11-25-12-10-21;10-9-7-8(1-2-11-9)12-3-5-13-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6H2,(H2,10,11)
InChIKeyMLJCPBPTSWYZHM-UHFFFAOYSA-N
XLogP4.10
TPSA132.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine (CID 159600082) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N2CCOCC2)ccn1.Nc1cc(N2CCOCC2)ccn1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine?
The InChIKey is MLJCPBPTSWYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5.C9H13N3O/c1-18(2,3)26-16(23)22(17(24)27-19(4,5)6)15-13-14(7-8-20-15)21-9-11-25-12-10-21;10-9-7-8(1-2-11-9)12-3-5-13-6-4-12/h7-8,13H,9-12H2,1-6H3;1-2,7H,3-6H2,(H2,10,11).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine has a molecular weight of 558.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-pyridinyl)carbamate;4-morpholin-4-ylpyridin-2-amine is sourced from PubChem (CID 159600082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).