1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide

C25H30N8OS — CID 163368002

IUPAC1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
SMILESCC(C)(NC(=O)C1CN(c2nc(N3CCCNCC3)nc3ccsc23)C1)c1cnc2ccccn12
InChIInChI=1S/C25H30N8OS/c1-25(2,19-14-27-20-6-3-4-11-33(19)20)30-23(34)17-15-32(16-17)22-21-18(7-13-35-21)28-24(29-22)31-10-5-8-26-9-12-31/h3-4,6-7,11,13-14,17,26H,5,8-10,12,15-16H2,1-2H3,(H,30,34)
InChIKeyUEYQRKZUHZELNI-UHFFFAOYSA-N
MW490.64 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide

1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide (PubChem CID 163368002) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
PubChem CID163368002
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
SMILESCC(C)(NC(=O)C1CN(c2nc(N3CCCNCC3)nc3ccsc23)C1)c1cnc2ccccn12
InChIInChI=1S/C25H30N8OS/c1-25(2,19-14-27-20-6-3-4-11-33(19)20)30-23(34)17-15-32(16-17)22-21-18(7-13-35-21)28-24(29-22)31-10-5-8-26-9-12-31/h3-4,6-7,11,13-14,17,26H,5,8-10,12,15-16H2,1-2H3,(H,30,34)
InChIKeyUEYQRKZUHZELNI-UHFFFAOYSA-N
XLogP2.63
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide (CID 163368002) is 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide is CC(C)(NC(=O)C1CN(c2nc(N3CCCNCC3)nc3ccsc23)C1)c1cnc2ccccn12.
What is the InChIKey of 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The InChIKey is UEYQRKZUHZELNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-25(2,19-14-27-20-6-3-4-11-33(19)20)30-23(34)17-15-32(16-17)22-21-18(7-13-35-21)28-24(29-22)31-10-5-8-26-9-12-31/h3-4,6-7,11,13-14,17,26H,5,8-10,12,15-16H2,1-2H3,(H,30,34).
What are the key properties of 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide has a molecular weight of 490.64 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazepan-1-yl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 163368002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).