2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

C23H25N7O3 — CID 177381379

IUPAC2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCOc1cncc(-c2ccc(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)c(C)n2)c1
InChIInChI=1S/C23H25N7O3/c1-14-18(4-5-19(26-14)15-10-17(32-3)12-24-11-15)27-22-25-13-20-21(28-22)30(23(31)29(20)2)16-6-8-33-9-7-16/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,27,28)
InChIKeyBQNWBIPJZOUDGD-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.00
Rot. Bonds5

About 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one

2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (PubChem CID 177381379) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
PubChem CID177381379
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
SMILESCOc1cncc(-c2ccc(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)c(C)n2)c1
InChIInChI=1S/C23H25N7O3/c1-14-18(4-5-19(26-14)15-10-17(32-3)12-24-11-15)27-22-25-13-20-21(28-22)30(23(31)29(20)2)16-6-8-33-9-7-16/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,27,28)
InChIKeyBQNWBIPJZOUDGD-UHFFFAOYSA-N
XLogP3.00
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The IUPAC name of 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one (CID 177381379) is 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one.
What is the SMILES notation for 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The canonical SMILES for 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is COc1cncc(-c2ccc(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)c(C)n2)c1.
What is the InChIKey of 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
The InChIKey is BQNWBIPJZOUDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-14-18(4-5-19(26-14)15-10-17(32-3)12-24-11-15)27-22-25-13-20-21(28-22)30(23(31)29(20)2)16-6-8-33-9-7-16/h4-5,10-13,16H,6-9H2,1-3H3,(H,25,27,28).
What are the key properties of 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one?
2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one has a molecular weight of 447.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-methoxy-3-pyridinyl)-2-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one is sourced from PubChem (CID 177381379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).