5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C50H46F2N18O2 — CID 130197441

IUPAC5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cnc(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(Cc6ccnc(-c7cccc(Nc8ccc(/C=N/Nc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)n6)C5)n4)nc3)c2)nc1
InChIInChI=1S/C50H46F2N18O2/c1-32-23-56-45(57-24-32)33-4-2-6-35(20-33)62-40-10-8-39(54-25-40)28-61-68-50-59-30-44(52)48(66-50)70-16-19-72-42(31-70)22-37-12-13-53-46(64-37)34-5-3-7-36(21-34)63-41-11-9-38(55-26-41)27-60-67-49-58-29-43(51)47(65-49)69-14-17-71-18-15-69/h2-13,20-21,23-30,42,62-63H,14-19,22,31H2,1H3,(H,58,65,67)(H,59,66,68)/b60-27+,61-28+
InChIKeyPKQONAGVQMXQIJ-FXAVGHBNSA-N
MW969.04 g/mol
LogP7.22
Rot. Bonds16

About 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 130197441) has the molecular formula C50H46F2N18O2 and a molecular weight of 969.04 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID130197441
Molecular FormulaC50H46F2N18O2
Molecular Weight969.04 g/mol
Exact Mass968.40
IUPAC Name5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cnc(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(Cc6ccnc(-c7cccc(Nc8ccc(/C=N/Nc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)n6)C5)n4)nc3)c2)nc1
InChIInChI=1S/C50H46F2N18O2/c1-32-23-56-45(57-24-32)33-4-2-6-35(20-33)62-40-10-8-39(54-25-40)28-61-68-50-59-30-44(52)48(66-50)70-16-19-72-42(31-70)22-37-12-13-53-46(64-37)34-5-3-7-36(21-34)63-41-11-9-38(55-26-41)27-60-67-49-58-29-43(51)47(65-49)69-14-17-71-18-15-69/h2-13,20-21,23-30,42,62-63H,14-19,22,31H2,1H3,(H,58,65,67)(H,59,66,68)/b60-27+,61-28+
InChIKeyPKQONAGVQMXQIJ-FXAVGHBNSA-N
XLogP7.22
TPSA226.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.04
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

CID 156587340
CID 156587340
CID 145971580
CID 145971580
CID 141494067
CID 141494067
CID 141494051
CID 141494051
CID 146327209
CID 146327209
CID 16739447
CID 16739447
CID 16739448
CID 16739448
CID 16739450
CID 16739450
CID 16739885
CID 16739885
CID 22030068
CID 22030068
CID 25069483
CID 25069483
CID 25069484
CID 25069484

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 130197441) is 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cnc(-c2cccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOC(Cc6ccnc(-c7cccc(Nc8ccc(/C=N/Nc9ncc(F)c(N%10CCOCC%10)n9)nc8)c7)n6)C5)n4)nc3)c2)nc1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is PKQONAGVQMXQIJ-FXAVGHBNSA-N. The full InChI is InChI=1S/C50H46F2N18O2/c1-32-23-56-45(57-24-32)33-4-2-6-35(20-33)62-40-10-8-39(54-25-40)28-61-68-50-59-30-44(52)48(66-50)70-16-19-72-42(31-70)22-37-12-13-53-46(64-37)34-5-3-7-36(21-34)63-41-11-9-38(55-26-41)27-60-67-49-58-29-43(51)47(65-49)69-14-17-71-18-15-69/h2-13,20-21,23-30,42,62-63H,14-19,22,31H2,1H3,(H,58,65,67)(H,59,66,68)/b60-27+,61-28+.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 969.04 g/mol, XLogP of 7.22, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[3-[4-[[4-[5-fluoro-2-[(2E)-2-[[5-[3-(5-methylpyrimidin-2-yl)anilino]-2-pyridinyl]methylidene]hydrazinyl]pyrimidin-4-yl]morpholin-2-yl]methyl]pyrimidin-2-yl]anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 130197441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).