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

C25H26N10O4 — CID 138668243

IUPAC2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C25H26N10O4/c26-20(36)17-3-1-2-15-12-18(39-19(15)17)22(37)33-4-6-34(7-5-33)24-30-21(16-13-28-23(27)29-14-16)31-25(32-24)35-8-10-38-11-9-35/h1-3,12-14H,4-11H2,(H2,26,36)(H2,27,28,29)
InChIKeyORFAAEFWFKRACI-UHFFFAOYSA-N
MW530.55 g/mol
LogP0.55
Rot. Bonds5

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

2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (PubChem CID 138668243) has the molecular formula C25H26N10O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
PubChem CID138668243
Molecular FormulaC25H26N10O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12
InChIInChI=1S/C25H26N10O4/c26-20(36)17-3-1-2-15-12-18(39-19(15)17)22(37)33-4-6-34(7-5-33)24-30-21(16-13-28-23(27)29-14-16)31-25(32-24)35-8-10-38-11-9-35/h1-3,12-14H,4-11H2,(H2,26,36)(H2,27,28,29)
InChIKeyORFAAEFWFKRACI-UHFFFAOYSA-N
XLogP0.55
TPSA182.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide (CID 138668243) is 2-[4-[4-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-[4-[4-(2-aminopyrimidin-5-yl)-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(-c5cnc(N)nc5)nc(N5CCOCC5)n4)CC3)oc12.
What is the InChIKey of 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
The InChIKey is ORFAAEFWFKRACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N10O4/c26-20(36)17-3-1-2-15-12-18(39-19(15)17)22(37)33-4-6-34(7-5-33)24-30-21(16-13-28-23(27)29-14-16)31-25(32-24)35-8-10-38-11-9-35/h1-3,12-14H,4-11H2,(H2,26,36)(H2,27,28,29).
What are the key properties of 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide?
2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 138668243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).