N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide

C18H17N11O4 — CID 22086751

IUPACN-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1nc(N)nc(NC(=O)c3cccnc3)n1)c(=O)n2C
InChIInChI=1S/C18H17N11O4/c1-27-8-21-12-11(27)14(32)29(18(33)28(12)2)7-10(30)22-16-24-15(19)25-17(26-16)23-13(31)9-4-3-5-20-6-9/h3-6,8H,7H2,1-2H3,(H4,19,22,23,24,25,26,30,31)
InChIKeyRLLYYQBUNZUCHM-UHFFFAOYSA-N
MW451.41 g/mol
LogP-1.51
Rot. Bonds5

About N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide

N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide (PubChem CID 22086751) has the molecular formula C18H17N11O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide
PubChem CID22086751
Molecular FormulaC18H17N11O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC NameN-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide
SMILESCn1cnc2c1c(=O)n(CC(=O)Nc1nc(N)nc(NC(=O)c3cccnc3)n1)c(=O)n2C
InChIInChI=1S/C18H17N11O4/c1-27-8-21-12-11(27)14(32)29(18(33)28(12)2)7-10(30)22-16-24-15(19)25-17(26-16)23-13(31)9-4-3-5-20-6-9/h3-6,8H,7H2,1-2H3,(H4,19,22,23,24,25,26,30,31)
InChIKeyRLLYYQBUNZUCHM-UHFFFAOYSA-N
XLogP-1.51
TPSA197.60 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.41
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide (CID 22086751) is N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide is Cn1cnc2c1c(=O)n(CC(=O)Nc1nc(N)nc(NC(=O)c3cccnc3)n1)c(=O)n2C.
What is the InChIKey of N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide?
The InChIKey is RLLYYQBUNZUCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N11O4/c1-27-8-21-12-11(27)14(32)29(18(33)28(12)2)7-10(30)22-16-24-15(19)25-17(26-16)23-13(31)9-4-3-5-20-6-9/h3-6,8H,7H2,1-2H3,(H4,19,22,23,24,25,26,30,31).
What are the key properties of N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide?
N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide has a molecular weight of 451.41 g/mol, XLogP of -1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]-1,3,5-triazin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 22086751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).