(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal

C21H23FN6O2 — CID 155030964

IUPAC(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal
SMILESCN(C)CC/C(=C\C=O)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H23FN6O2/c1-27(2)8-5-14(6-9-29)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)4-3-18(17)22/h3-4,6,9,11,13H,5,7-8,10,12H2,1-2H3,(H,23,24)/b14-6+
InChIKeyHYLQBCNFXYWJHN-MKMNVTDBSA-N
MW410.45 g/mol
LogP2.34
Rot. Bonds8

About (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal

(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal (PubChem CID 155030964) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal
PubChem CID155030964
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal
SMILESCN(C)CC/C(=C\C=O)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H23FN6O2/c1-27(2)8-5-14(6-9-29)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)4-3-18(17)22/h3-4,6,9,11,13H,5,7-8,10,12H2,1-2H3,(H,23,24)/b14-6+
InChIKeyHYLQBCNFXYWJHN-MKMNVTDBSA-N
XLogP2.34
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal?
The IUPAC name of (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal (CID 155030964) is (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal.
What is the SMILES notation for (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal?
The canonical SMILES for (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal is CN(C)CC/C(=C\C=O)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal?
The InChIKey is HYLQBCNFXYWJHN-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-27(2)8-5-14(6-9-29)16-11-23-21(28-13-25-26-20(16)28)24-12-17-15-7-10-30-19(15)4-3-18(17)22/h3-4,6,9,11,13H,5,7-8,10,12H2,1-2H3,(H,23,24)/b14-6+.
What are the key properties of (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal?
(E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal has a molecular weight of 410.45 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-3-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]pent-2-enal is sourced from PubChem (CID 155030964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).