N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H29FN6O2 — CID 44595552

IUPACN-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O2/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyDJXONMXFXMMVGQ-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.95
Rot. Bonds9

About N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 44595552) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID44595552
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC NameN-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O2/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyDJXONMXFXMMVGQ-UHFFFAOYSA-N
XLogP4.95
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 44595552) is N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DJXONMXFXMMVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 476.56 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 44595552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).