2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid

C38H46N12O6 — CID 118869439

IUPAC2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid
SMILESC[C@@H]1COCCN1c1cc(OCCCNC(=O)O)c2ccnc(-c3ccn[nH]3)c2n1.C[C@@H]1COCCN1c1cc(OCCN)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H24N6O4.C18H22N6O2/c1-13-12-29-10-8-26(13)17-11-16(30-9-2-5-22-20(27)28)14-3-6-21-19(18(14)24-17)15-4-7-23-25-15;1-12-11-25-9-7-24(12)16-10-15(26-8-4-19)13-2-5-20-18(17(13)22-16)14-3-6-21-23-14/h3-4,6-7,11,13,22H,2,5,8-10,12H2,1H3,(H,23,25)(H,27,28);2-3,5-6,10,12H,4,7-9,11,19H2,1H3,(H,21,23)/t13-;12-/m11/s1
InChIKeyNPLCVQDROGYLFO-HDVCFILGSA-N
MW766.86 g/mol
LogP3.86
Rot. Bonds12

About 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid

2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid (PubChem CID 118869439) has the molecular formula C38H46N12O6 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid.

Molecular Properties

Compound Name2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid
PubChem CID118869439
Molecular FormulaC38H46N12O6
Molecular Weight766.86 g/mol
Exact Mass766.37
IUPAC Name2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid
SMILESC[C@@H]1COCCN1c1cc(OCCCNC(=O)O)c2ccnc(-c3ccn[nH]3)c2n1.C[C@@H]1COCCN1c1cc(OCCN)c2ccnc(-c3ccn[nH]3)c2n1
InChIInChI=1S/C20H24N6O4.C18H22N6O2/c1-13-12-29-10-8-26(13)17-11-16(30-9-2-5-22-20(27)28)14-3-6-21-19(18(14)24-17)15-4-7-23-25-15;1-12-11-25-9-7-24(12)16-10-15(26-8-4-19)13-2-5-20-18(17(13)22-16)14-3-6-21-23-14/h3-4,6-7,11,13,22H,2,5,8-10,12H2,1H3,(H,23,25)(H,27,28);2-3,5-6,10,12H,4,7-9,11,19H2,1H3,(H,21,23)/t13-;12-/m11/s1
InChIKeyNPLCVQDROGYLFO-HDVCFILGSA-N
XLogP3.86
TPSA227.67 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid?
The IUPAC name of 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid (CID 118869439) is 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid.
What is the SMILES notation for 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid?
The canonical SMILES for 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid is C[C@@H]1COCCN1c1cc(OCCCNC(=O)O)c2ccnc(-c3ccn[nH]3)c2n1.C[C@@H]1COCCN1c1cc(OCCN)c2ccnc(-c3ccn[nH]3)c2n1.
What is the InChIKey of 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid?
The InChIKey is NPLCVQDROGYLFO-HDVCFILGSA-N. The full InChI is InChI=1S/C20H24N6O4.C18H22N6O2/c1-13-12-29-10-8-26(13)17-11-16(30-9-2-5-22-20(27)28)14-3-6-21-19(18(14)24-17)15-4-7-23-25-15;1-12-11-25-9-7-24(12)16-10-15(26-8-4-19)13-2-5-20-18(17(13)22-16)14-3-6-21-23-14/h3-4,6-7,11,13,22H,2,5,8-10,12H2,1H3,(H,23,25)(H,27,28);2-3,5-6,10,12H,4,7-9,11,19H2,1H3,(H,21,23)/t13-;12-/m11/s1.
What are the key properties of 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid?
2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid has a molecular weight of 766.86 g/mol, XLogP of 3.86, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]ethanamine;3-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]oxy]propylcarbamic acid is sourced from PubChem (CID 118869439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).