(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide

C22H24N6O3 — CID 129297594

IUPAC(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+
InChIKeyHOYNMUQDHZGRIR-LFIBNONCSA-N
MW420.47 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide

(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 129297594) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
PubChem CID129297594
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+
InChIKeyHOYNMUQDHZGRIR-LFIBNONCSA-N
XLogP1.84
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
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)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide (CID 129297594) is (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide is CC1(C)Cc2cc(NC(=O)/C(=C/N)c3ncc(C#N)cn3)c(N3CCOCC3)cc2O1.
What is the InChIKey of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is HOYNMUQDHZGRIR-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2)9-15-7-17(18(8-19(15)31-22)28-3-5-30-6-4-28)27-21(29)16(11-24)20-25-12-14(10-23)13-26-20/h7-8,11-13H,3-6,9,24H2,1-2H3,(H,27,29)/b16-11+.
What are the key properties of (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide?
(E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 420.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(5-cyanopyrimidin-2-yl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 129297594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).