(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide

C24H20FN7O — CID 143963991

IUPAC(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide
SMILES[H]/N=C(\C=C\C(N)=O)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1F
InChIInChI=1S/C24H20FN7O/c25-17-7-3-2-6-16(17)22-15(11-14-5-1-4-8-19(14)32-22)12-29-24-21(23(28)30-13-31-24)18(26)9-10-20(27)33/h1-11,13,26H,12H2,(H2,27,33)(H3,28,29,30,31)/b10-9+,26-18+
InChIKeyXTMFLAFKIJWPDQ-RLQUMWSVSA-N
MW441.47 g/mol
LogP3.43
Rot. Bonds7

About (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide

(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide (PubChem CID 143963991) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide
PubChem CID143963991
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide
SMILES[H]/N=C(\C=C\C(N)=O)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1F
InChIInChI=1S/C24H20FN7O/c25-17-7-3-2-6-16(17)22-15(11-14-5-1-4-8-19(14)32-22)12-29-24-21(23(28)30-13-31-24)18(26)9-10-20(27)33/h1-11,13,26H,12H2,(H2,27,33)(H3,28,29,30,31)/b10-9+,26-18+
InChIKeyXTMFLAFKIJWPDQ-RLQUMWSVSA-N
XLogP3.43
TPSA143.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide?
The IUPAC name of (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide (CID 143963991) is (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide.
What is the SMILES notation for (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide?
The canonical SMILES for (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide is [H]/N=C(\C=C\C(N)=O)c1c(N)ncnc1NCc1cc2ccccc2nc1-c1ccccc1F.
What is the InChIKey of (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide?
The InChIKey is XTMFLAFKIJWPDQ-RLQUMWSVSA-N. The full InChI is InChI=1S/C24H20FN7O/c25-17-7-3-2-6-16(17)22-15(11-14-5-1-4-8-19(14)32-22)12-29-24-21(23(28)30-13-31-24)18(26)9-10-20(27)33/h1-11,13,26H,12H2,(H2,27,33)(H3,28,29,30,31)/b10-9+,26-18+.
What are the key properties of (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide?
(E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide has a molecular weight of 441.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-amino-6-[[2-(2-fluorophenyl)quinolin-3-yl]methylamino]pyrimidin-5-yl]-4-iminobut-2-enamide is sourced from PubChem (CID 143963991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).