5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C25H30FN9O — CID 16739448

IUPAC5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1
InChIInChI=1S/C25H30FN9O/c1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b30-15+
InChIKeySMSOGXDPPJHXBI-FJEPWZHXSA-N
MW491.58 g/mol
LogP2.61
Rot. Bonds7

About 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 16739448) has the molecular formula C25H30FN9O and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID16739448
Molecular FormulaC25H30FN9O
Molecular Weight491.58 g/mol
Exact Mass491.26
IUPAC Name5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1
InChIInChI=1S/C25H30FN9O/c1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b30-15+
InChIKeySMSOGXDPPJHXBI-FJEPWZHXSA-N
XLogP2.61
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 52.61
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 16739448) is 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2)C1.
What is the InChIKey of 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is SMSOGXDPPJHXBI-FJEPWZHXSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)/b30-15+.
What are the key properties of 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 491.58 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 16739448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).