5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C25H24FN9O — CID 58877214

IUPAC5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccnn2)c1
InChIInChI=1S/C25H24FN9O/c1-17-11-18(23-3-2-6-29-33-23)13-21(12-17)31-20-5-4-19(27-14-20)15-30-34-25-28-16-22(26)24(32-25)35-7-9-36-10-8-35/h2-6,11-16,31H,7-10H2,1H3,(H,28,32,34)/b30-15+
InChIKeyDAKXRHJZHMEPMT-FJEPWZHXSA-N
MW485.53 g/mol
LogP3.80
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877214) has the molecular formula C25H24FN9O and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877214
Molecular FormulaC25H24FN9O
Molecular Weight485.53 g/mol
Exact Mass485.21
IUPAC Name5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccnn2)c1
InChIInChI=1S/C25H24FN9O/c1-17-11-18(23-3-2-6-29-33-23)13-21(12-17)31-20-5-4-19(27-14-20)15-30-34-25-28-16-22(26)24(32-25)35-7-9-36-10-8-35/h2-6,11-16,31H,7-10H2,1H3,(H,28,32,34)/b30-15+
InChIKeyDAKXRHJZHMEPMT-FJEPWZHXSA-N
XLogP3.80
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[3-pyrazin-2-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877278
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
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-pyrazol-1-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 58877256
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
N-[(E)-[5-(2-chloro-4-pyrimidin-2-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58877113
N-[(E)-[5-(2-chloro-6-methyl-4-morpholin-4-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 58876898
5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 91000313
3-[[4-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 70951265
N-[(E)-[5-[3-[(3-chlorophenyl)methyl]anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 172933018
3-[[3-[[6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]methyl]phenol
CID 70951263
2-[4-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol;5-fluoro-N-[(E)-[5-[3-methyl-5-(6-methylpyrazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]piperazin-1-yl]ethanol;2-[4-[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]piperazin-1-yl]ethanol
CID 172956252

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 58877214) is 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)cc(-c2cccnn2)c1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is DAKXRHJZHMEPMT-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H24FN9O/c1-17-11-18(23-3-2-6-29-33-23)13-21(12-17)31-20-5-4-19(27-14-20)15-30-34-25-28-16-22(26)24(32-25)35-7-9-36-10-8-35/h2-6,11-16,31H,7-10H2,1H3,(H,28,32,34)/b30-15+.
What are the key properties of 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 485.53 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-(3-methyl-5-pyridazin-3-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).