5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen

C28H39FN8O — CID 143727707

IUPAC5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2=CCCNCCC2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H33FN8O.3H2/c1-20-14-22(21-4-2-8-30-9-3-5-21)16-25(15-20)34-24-7-6-23(31-17-24)18-33-36-28-32-19-26(29)27(35-28)37-10-12-38-13-11-37;;;/h4,6-7,14-19,30,34H,2-3,5,8-13H2,1H3,(H,32,35,36);3*1H/b21-4?,33-18+;;;
InChIKeyLADZOWSLMILOIZ-JSCOXGAGSA-N
MW522.67 g/mol
LogP5.24
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen

5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen (PubChem CID 143727707) has the molecular formula C28H39FN8O and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen
PubChem CID143727707
Molecular FormulaC28H39FN8O
Molecular Weight522.67 g/mol
Exact Mass522.32
IUPAC Name5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2=CCCNCCC2)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C28H33FN8O.3H2/c1-20-14-22(21-4-2-8-30-9-3-5-21)16-25(15-20)34-24-7-6-23(31-17-24)18-33-36-28-32-19-26(29)27(35-28)37-10-12-38-13-11-37;;;/h4,6-7,14-19,30,34H,2-3,5,8-13H2,1H3,(H,32,35,36);3*1H/b21-4?,33-18+;;;
InChIKeyLADZOWSLMILOIZ-JSCOXGAGSA-N
XLogP5.24
TPSA99.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen with MolForge

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Related Compounds

5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 58877214
3-N-(3-chloro-5-methylphenyl)-1-N-[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]benzene-1,3-diamine
CID 143430933
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[4-piperidin-4-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 172932503
N-[(E)-[5-(3-chloro-5-ethylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-methylbenzene-1,3-diol
CID 143471107
5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 91000313
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877278
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877256
N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876898
N-[(E)-[5-(2-chloro-6-methyl-4-pyrimidin-5-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876741
2-(3-chloro-5-methylphenyl)-1-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-hydroxyphenyl]ethanone
CID 172917148
5-[4-(2-chloro-6-methylphenyl)anilino]pyridine-2-carbaldehyde;N-[(E)-[5-[4-(2-chloro-6-methylphenyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-piperazin-1-ylpyrimidin-2-amine;(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazine
CID 172959526
3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 70951265

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen?
The IUPAC name of 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen (CID 143727707) is 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C2=CCCNCCC2)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen?
The InChIKey is LADZOWSLMILOIZ-JSCOXGAGSA-N. The full InChI is InChI=1S/C28H33FN8O.3H2/c1-20-14-22(21-4-2-8-30-9-3-5-21)16-25(15-20)34-24-7-6-23(31-17-24)18-33-36-28-32-19-26(29)27(35-28)37-10-12-38-13-11-37;;;/h4,6-7,14-19,30,34H,2-3,5,8-13H2,1H3,(H,32,35,36);3*1H/b21-4?,33-18+;;;.
What are the key properties of 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen?
5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen has a molecular weight of 522.67 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[3-(1,2,3,4,7,8-hexahydroazocin-5-yl)-5-methylanilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;molecular hydrogen is sourced from PubChem (CID 143727707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).