3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide

C119H123F2N15O22 — CID 165074020

IUPAC3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(N)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H29N3O5.2C26H27N3O6.C24H22FN3O4.C16H18FN3O/c1-3-10-33-26-15-20(14-25(29-26)30-8-11-32-12-9-30)22-16-21(6-4-18(22)2)28-27(31)19-5-7-23-24(13-19)35-17-34-23;2*1-17-2-4-20(27-26(31)18-3-5-22-23(12-18)35-16-34-22)15-21(17)19-13-24(29-6-9-32-10-7-29)28-25(14-19)33-11-8-30;1-15-2-4-18(26-24(29)16-3-5-20-21(10-16)32-14-31-20)13-19(15)17-11-22(25)27-23(12-17)28-6-8-30-9-7-28;1-11-2-3-13(18)10-14(11)12-8-15(17)19-16(9-12)20-4-6-21-7-5-20/h4-7,13-16H,3,8-12,17H2,1-2H3,(H,28,31);2*2-5,12-15,30H,6-11,16H2,1H3,(H,27,31);2-5,10-13H,6-9,14H2,1H3,(H,26,29);2-3,8-10H,4-7,18H2,1H3
InChIKeyTZSOLFROOHKHKB-UHFFFAOYSA-N
MW2153.37 g/mol
LogP17.78
Rot. Bonds27

About 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide

3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 165074020) has the molecular formula C119H123F2N15O22 and a molecular weight of 2153.37 g/mol. Its IUPAC name is 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID165074020
Molecular FormulaC119H123F2N15O22
Molecular Weight2153.37 g/mol
Exact Mass2151.89
IUPAC Name3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(N)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C27H29N3O5.2C26H27N3O6.C24H22FN3O4.C16H18FN3O/c1-3-10-33-26-15-20(14-25(29-26)30-8-11-32-12-9-30)22-16-21(6-4-18(22)2)28-27(31)19-5-7-23-24(13-19)35-17-34-23;2*1-17-2-4-20(27-26(31)18-3-5-22-23(12-18)35-16-34-22)15-21(17)19-13-24(29-6-9-32-10-7-29)28-25(14-19)33-11-8-30;1-15-2-4-18(26-24(29)16-3-5-20-21(10-16)32-14-31-20)13-19(15)17-11-22(25)27-23(12-17)28-6-8-30-9-7-28;1-11-2-3-13(18)10-14(11)12-8-15(17)19-16(9-12)20-4-6-21-7-5-20/h4-7,13-16H,3,8-12,17H2,1-2H3,(H,28,31);2*2-5,12-15,30H,6-11,16H2,1H3,(H,27,31);2-5,10-13H,6-9,14H2,1H3,(H,26,29);2-3,8-10H,4-7,18H2,1H3
InChIKeyTZSOLFROOHKHKB-UHFFFAOYSA-N
XLogP17.78
TPSA411.21 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.37
LogP ≤ 517.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 165074020) is 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide is CCCOc1cc(-c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2C)cc(N2CCOCC2)n1.Cc1ccc(N)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(F)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.
What is the InChIKey of 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TZSOLFROOHKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.2C26H27N3O6.C24H22FN3O4.C16H18FN3O/c1-3-10-33-26-15-20(14-25(29-26)30-8-11-32-12-9-30)22-16-21(6-4-18(22)2)28-27(31)19-5-7-23-24(13-19)35-17-34-23;2*1-17-2-4-20(27-26(31)18-3-5-22-23(12-18)35-16-34-22)15-21(17)19-13-24(29-6-9-32-10-7-29)28-25(14-19)33-11-8-30;1-15-2-4-18(26-24(29)16-3-5-20-21(10-16)32-14-31-20)13-19(15)17-11-22(25)27-23(12-17)28-6-8-30-9-7-28;1-11-2-3-13(18)10-14(11)12-8-15(17)19-16(9-12)20-4-6-21-7-5-20/h4-7,13-16H,3,8-12,17H2,1-2H3,(H,28,31);2*2-5,12-15,30H,6-11,16H2,1H3,(H,27,31);2-5,10-13H,6-9,14H2,1H3,(H,26,29);2-3,8-10H,4-7,18H2,1H3.
What are the key properties of 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide?
3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 2153.37 g/mol, XLogP of 17.78, 27 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylaniline;N-[3-(2-fluoro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide;bis(N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-1,3-benzodioxole-5-carboxamide);N-[4-methyl-3-(2-morpholin-4-yl-6-propoxy-4-pyridinyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 165074020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).