1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine

C47H44F5N17O2 — CID 130197437

IUPAC1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCN(CC1CN(c2nc(N/N=C/c3ccc(Nc4ccc(-c5cccnn5)cc4)cn3)ncc2F)CCO1)c1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H44F5N17O2/c1-67(38-20-31(47(50,51)52)19-37(21-38)61-36-11-9-34(54-23-36)25-58-65-45-55-26-40(48)43(62-45)68-13-16-70-17-14-68)28-39-29-69(15-18-71-39)44-41(49)27-56-46(63-44)66-59-24-33-8-10-35(22-53-33)60-32-6-4-30(5-7-32)42-3-2-12-57-64-42/h2-12,19-27,39,60-61H,13-18,28-29H2,1H3,(H,55,62,65)(H,56,63,66)/b58-25+,59-24+
InChIKeyDBFVODBAKYELKU-HMCULDHSSA-N
MW973.98 g/mol
LogP7.37
Rot. Bonds16

About 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine

1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 130197437) has the molecular formula C47H44F5N17O2 and a molecular weight of 973.98 g/mol. Its IUPAC name is 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID130197437
Molecular FormulaC47H44F5N17O2
Molecular Weight973.98 g/mol
Exact Mass973.38
IUPAC Name1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCN(CC1CN(c2nc(N/N=C/c3ccc(Nc4ccc(-c5cccnn5)cc4)cn3)ncc2F)CCO1)c1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C47H44F5N17O2/c1-67(38-20-31(47(50,51)52)19-37(21-38)61-36-11-9-34(54-23-36)25-58-65-45-55-26-40(48)43(62-45)68-13-16-70-17-14-68)28-39-29-69(15-18-71-39)44-41(49)27-56-46(63-44)66-59-24-33-8-10-35(22-53-33)60-32-6-4-30(5-7-32)42-3-2-12-57-64-42/h2-12,19-27,39,60-61H,13-18,28-29H2,1H3,(H,55,62,65)(H,56,63,66)/b58-25+,59-24+
InChIKeyDBFVODBAKYELKU-HMCULDHSSA-N
XLogP7.37
TPSA204.14 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.98
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine (CID 130197437) is 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine is CN(CC1CN(c2nc(N/N=C/c3ccc(Nc4ccc(-c5cccnn5)cc4)cn3)ncc2F)CCO1)c1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is DBFVODBAKYELKU-HMCULDHSSA-N. The full InChI is InChI=1S/C47H44F5N17O2/c1-67(38-20-31(47(50,51)52)19-37(21-38)61-36-11-9-34(54-23-36)25-58-65-45-55-26-40(48)43(62-45)68-13-16-70-17-14-68)28-39-29-69(15-18-71-39)44-41(49)27-56-46(63-44)66-59-24-33-8-10-35(22-53-33)60-32-6-4-30(5-7-32)42-3-2-12-57-64-42/h2-12,19-27,39,60-61H,13-18,28-29H2,1H3,(H,55,62,65)(H,56,63,66)/b58-25+,59-24+.
What are the key properties of 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine?
1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 973.98 g/mol, XLogP of 7.37, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]-3-N-[[4-[5-fluoro-2-[(2E)-2-[[5-(4-pyridazin-3-ylanilino)-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]-3-N-methyl-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 130197437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).