N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H21FN6O2 — CID 59174656

IUPACN-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)c1
InChIInChI=1S/C21H21FN6O2/c1-4-18(29)25-14-6-5-7-15(10-14)26-20-17(22)12-24-21(28-20)27-16-8-9-19(23-11-16)30-13(2)3/h4-13H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyQCJXKESYOASOES-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.41
Rot. Bonds8

About N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174656) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174656
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC NameN-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)c1
InChIInChI=1S/C21H21FN6O2/c1-4-18(29)25-14-6-5-7-15(10-14)26-20-17(22)12-24-21(28-20)27-16-8-9-19(23-11-16)30-13(2)3/h4-13H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyQCJXKESYOASOES-UHFFFAOYSA-N
XLogP4.41
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.41
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-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174656) is N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is QCJXKESYOASOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-4-18(29)25-14-6-5-7-15(10-14)26-20-17(22)12-24-21(28-20)27-16-8-9-19(23-11-16)30-13(2)3/h4-13H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 408.44 g/mol, XLogP of 4.41, 8 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-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).