4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

C23H24N5S+ — CID 9311493

IUPAC4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESC[NH+]1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H23N5S/c1-27-12-7-13-28(15-14-27)22-20-18(17-8-3-2-4-9-17)16-29-23(20)26-21(25-22)19-10-5-6-11-24-19/h2-6,8-11,16H,7,12-15H2,1H3/p+1
InChIKeySWRLQXJBLLCZTD-UHFFFAOYSA-O
MW402.55 g/mol
LogP3.15
Rot. Bonds3

About 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (PubChem CID 9311493) has the molecular formula C23H24N5S+ and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
PubChem CID9311493
Molecular FormulaC23H24N5S+
Molecular Weight402.55 g/mol
Exact Mass402.17
IUPAC Name4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESC[NH+]1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C23H23N5S/c1-27-12-7-13-28(15-14-27)22-20-18(17-8-3-2-4-9-17)16-29-23(20)26-21(25-22)19-10-5-6-11-24-19/h2-6,8-11,16H,7,12-15H2,1H3/p+1
InChIKeySWRLQXJBLLCZTD-UHFFFAOYSA-O
XLogP3.15
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (CID 9311493) is 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is C[NH+]1CCCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is SWRLQXJBLLCZTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5S/c1-27-12-7-13-28(15-14-27)22-20-18(17-8-3-2-4-9-17)16-29-23(20)26-21(25-22)19-10-5-6-11-24-19/h2-6,8-11,16H,7,12-15H2,1H3/p+1.
What are the key properties of 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 402.55 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-4-ium-1-yl)-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 9311493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).