[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H24N8OS — CID 90656176

IUPAC[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIInChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1
InChIKeyZKAWQNXBSWWWNG-CQSZACIVSA-N
MW448.56 g/mol
LogP2.90
Rot. Bonds3

About [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90656176) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90656176
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1
InChIInChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1
InChIKeyZKAWQNXBSWWWNG-CQSZACIVSA-N
XLogP2.90
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90656176) is [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1.
What is the InChIKey of [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZKAWQNXBSWWWNG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-14-7-10-28(22-26-19(23)17-13-15(2)32-20(17)27-22)11-12-29(14)21(31)16-5-3-4-6-18(16)30-24-8-9-25-30/h3-6,8-9,13-14H,7,10-12H2,1-2H3,(H2,23,26,27)/t14-/m1/s1.
What are the key properties of [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 448.56 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(4-amino-6-methylthieno[2,3-d]pyrimidin-2-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90656176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).