2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

C26H27N9O4 — CID 138667943

IUPAC2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C26H27N9O4/c27-20-5-4-17(15-29-20)23-30-25(32-26(31-23)35-10-12-38-13-11-35)34-8-6-33(7-9-34)24(37)19-14-16-2-1-3-18(22(28)36)21(16)39-19/h1-5,14-15H,6-13H2,(H2,27,29)(H2,28,36)
InChIKeyXDVDXJJYSVRAJX-UHFFFAOYSA-N
MW529.56 g/mol
LogP1.16
Rot. Bonds5

About 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide

2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (PubChem CID 138667943) has the molecular formula C26H27N9O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
PubChem CID138667943
Molecular FormulaC26H27N9O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C26H27N9O4/c27-20-5-4-17(15-29-20)23-30-25(32-26(31-23)35-10-12-38-13-11-35)34-8-6-33(7-9-34)24(37)19-14-16-2-1-3-18(22(28)36)21(16)39-19/h1-5,14-15H,6-13H2,(H2,27,29)(H2,28,36)
InChIKeyXDVDXJJYSVRAJX-UHFFFAOYSA-N
XLogP1.16
TPSA169.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (CID 138667943) is 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5ccc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12.
What is the InChIKey of 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The InChIKey is XDVDXJJYSVRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O4/c27-20-5-4-17(15-29-20)23-30-25(32-26(31-23)35-10-12-38-13-11-35)34-8-6-33(7-9-34)24(37)19-14-16-2-1-3-18(22(28)36)21(16)39-19/h1-5,14-15H,6-13H2,(H2,27,29)(H2,28,36).
What are the key properties of 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-amino-3-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 138667943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).