2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine

C24H25N9OS — CID 25024758

IUPAC2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(-c4cnco4)cc3)c3ncn(-c4cscn4)c3n2)CC1
InChIInChI=1S/C24H25N9OS/c1-31-9-7-18(8-10-31)32(2)24-29-22(21-23(30-24)33(13-26-21)20-12-35-15-27-20)28-17-5-3-16(4-6-17)19-11-25-14-34-19/h3-6,11-15,18H,7-10H2,1-2H3,(H,28,29,30)
InChIKeyFSQZUAKFZNYVMJ-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.20
Rot. Bonds6

About 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine

2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine (PubChem CID 25024758) has the molecular formula C24H25N9OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine
PubChem CID25024758
Molecular FormulaC24H25N9OS
Molecular Weight487.59 g/mol
Exact Mass487.19
IUPAC Name2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine
SMILESCN1CCC(N(C)c2nc(Nc3ccc(-c4cnco4)cc3)c3ncn(-c4cscn4)c3n2)CC1
InChIInChI=1S/C24H25N9OS/c1-31-9-7-18(8-10-31)32(2)24-29-22(21-23(30-24)33(13-26-21)20-12-35-15-27-20)28-17-5-3-16(4-6-17)19-11-25-14-34-19/h3-6,11-15,18H,7-10H2,1-2H3,(H,28,29,30)
InChIKeyFSQZUAKFZNYVMJ-UHFFFAOYSA-N
XLogP4.20
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine (CID 25024758) is 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine is CN1CCC(N(C)c2nc(Nc3ccc(-c4cnco4)cc3)c3ncn(-c4cscn4)c3n2)CC1.
What is the InChIKey of 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine?
The InChIKey is FSQZUAKFZNYVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9OS/c1-31-9-7-18(8-10-31)32(2)24-29-22(21-23(30-24)33(13-26-21)20-12-35-15-27-20)28-17-5-3-16(4-6-17)19-11-25-14-34-19/h3-6,11-15,18H,7-10H2,1-2H3,(H,28,29,30).
What are the key properties of 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine?
2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine has a molecular weight of 487.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(1-methylpiperidin-4-yl)-6-N-[4-(1,3-oxazol-5-yl)phenyl]-9-(1,3-thiazol-4-yl)purine-2,6-diamine is sourced from PubChem (CID 25024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).