(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide

About (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide

(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 156678216) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide
PubChem CID	156678216
Molecular Formula	C23H28ClN5O4
Molecular Weight	473.96 g/mol
Exact Mass	473.18
IUPAC Name	(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide
SMILES	C[C@]1(CO)Cc2cc(NC(=O)/C(=C/N)c3ncc(Cl)cn3)c(N3CCC(CO)CC3)cc2O1
InChI	InChI=1S/C23H28ClN5O4/c1-23(13-31)8-15-6-18(28-22(32)17(9-25)21-26-10-16(24)11-27-21)19(7-20(15)33-23)29-4-2-14(12-30)3-5-29/h6-7,9-11,14,30-31H,2-5,8,12-13,25H2,1H3,(H,28,32)/b17-9+/t23-/m1/s1
InChIKey	KIQRNTWYNRMECX-AKMURLTLSA-N
XLogP	1.96
TPSA	133.83 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide (CID 156678216) is (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide is C[C@]1(CO)Cc2cc(NC(=O)/C(=C/N)c3ncc(Cl)cn3)c(N3CCC(CO)CC3)cc2O1.

What is the InChIKey of (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide?

The InChIKey is KIQRNTWYNRMECX-AKMURLTLSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-23(13-31)8-15-6-18(28-22(32)17(9-25)21-26-10-16(24)11-27-21)19(7-20(15)33-23)29-4-2-14(12-30)3-5-29/h6-7,9-11,14,30-31H,2-5,8,12-13,25H2,1H3,(H,28,32)/b17-9+/t23-/m1/s1.

What are the key properties of (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide?

(E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 473.96 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-(5-chloropyrimidin-2-yl)-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 156678216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).