4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H25N5O2S2 — CID 5260971

IUPAC4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1cccs1)N1CCc2nc(-c3ccccn3)nc(N3CCCCCC3)c2C1
InChIInChI=1S/C22H25N5O2S2/c28-31(29,20-9-7-15-30-20)27-14-10-18-17(16-27)22(26-12-5-1-2-6-13-26)25-21(24-18)19-8-3-4-11-23-19/h3-4,7-9,11,15H,1-2,5-6,10,12-14,16H2
InChIKeyJPFWKRXODINNMU-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.73
Rot. Bonds4

About 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 5260971) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID5260971
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=S(=O)(c1cccs1)N1CCc2nc(-c3ccccn3)nc(N3CCCCCC3)c2C1
InChIInChI=1S/C22H25N5O2S2/c28-31(29,20-9-7-15-30-20)27-14-10-18-17(16-27)22(26-12-5-1-2-6-13-26)25-21(24-18)19-8-3-4-11-23-19/h3-4,7-9,11,15H,1-2,5-6,10,12-14,16H2
InChIKeyJPFWKRXODINNMU-UHFFFAOYSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 5260971) is 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=S(=O)(c1cccs1)N1CCc2nc(-c3ccccn3)nc(N3CCCCCC3)c2C1.
What is the InChIKey of 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is JPFWKRXODINNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c28-31(29,20-9-7-15-30-20)27-14-10-18-17(16-27)22(26-12-5-1-2-6-13-26)25-21(24-18)19-8-3-4-11-23-19/h3-4,7-9,11,15H,1-2,5-6,10,12-14,16H2.
What are the key properties of 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 455.61 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-pyridin-2-yl-6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 5260971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).