N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H18FN5O3 — CID 59174325

IUPACN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C21H18FN5O3/c1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyCNOAVCCNAVGCOM-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.00
Rot. Bonds6

About N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174325) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174325
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C21H18FN5O3/c1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyCNOAVCCNAVGCOM-UHFFFAOYSA-N
XLogP4.00
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.00
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-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174325) is N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1.
What is the InChIKey of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is CNOAVCCNAVGCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 407.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).