7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one

C22H25N7O2S — CID 164903229

IUPAC7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one
SMILESCc1cc(-c2cccs2)ncc1Nc1ncc2c(n1)n(CCN1CCOCC1)c(=O)n2C
InChIInChI=1S/C22H25N7O2S/c1-15-12-16(19-4-3-11-32-19)23-13-17(15)25-21-24-14-18-20(26-21)29(22(30)27(18)2)6-5-28-7-9-31-10-8-28/h3-4,11-14H,5-10H2,1-2H3,(H,24,25,26)
InChIKeyXUFDNKXNLQKZRF-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.64
Rot. Bonds6

About 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one

7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one (PubChem CID 164903229) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one
PubChem CID164903229
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one
SMILESCc1cc(-c2cccs2)ncc1Nc1ncc2c(n1)n(CCN1CCOCC1)c(=O)n2C
InChIInChI=1S/C22H25N7O2S/c1-15-12-16(19-4-3-11-32-19)23-13-17(15)25-21-24-14-18-20(26-21)29(22(30)27(18)2)6-5-28-7-9-31-10-8-28/h3-4,11-14H,5-10H2,1-2H3,(H,24,25,26)
InChIKeyXUFDNKXNLQKZRF-UHFFFAOYSA-N
XLogP2.64
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one?
The IUPAC name of 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one (CID 164903229) is 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one.
What is the SMILES notation for 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one?
The canonical SMILES for 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one is Cc1cc(-c2cccs2)ncc1Nc1ncc2c(n1)n(CCN1CCOCC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one?
The InChIKey is XUFDNKXNLQKZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-15-12-16(19-4-3-11-32-19)23-13-17(15)25-21-24-14-18-20(26-21)29(22(30)27(18)2)6-5-28-7-9-31-10-8-28/h3-4,11-14H,5-10H2,1-2H3,(H,24,25,26).
What are the key properties of 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one?
7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one has a molecular weight of 451.56 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one is sourced from PubChem (CID 164903229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).