(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide

C22H24FN7O2 — CID 59174584

IUPAC(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cn1
InChIInChI=1S/C22H24FN7O2/c1-30(2)11-5-8-19(31)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-9-10-20(32-3)24-13-17/h4-10,12-14H,11H2,1-3H3,(H,26,31)(H2,25,27,28,29)/b8-5+
InChIKeyYFEVDBXDHAETML-VMPITWQZSA-N
MW437.48 g/mol
LogP3.56
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 59174584) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID59174584
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cn1
InChIInChI=1S/C22H24FN7O2/c1-30(2)11-5-8-19(31)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-9-10-20(32-3)24-13-17/h4-10,12-14H,11H2,1-3H3,(H,26,31)(H2,25,27,28,29)/b8-5+
InChIKeyYFEVDBXDHAETML-VMPITWQZSA-N
XLogP3.56
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 59174584) is (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide is COc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)n2)cn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is YFEVDBXDHAETML-VMPITWQZSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-30(2)11-5-8-19(31)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-9-10-20(32-3)24-13-17/h4-10,12-14H,11H2,1-3H3,(H,26,31)(H2,25,27,28,29)/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 437.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 59174584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).