4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine

C24H31N5S — CID 4841811

IUPAC4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCN1CCCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C24H31N5S/c1-27-11-8-14-29(16-15-27)23-22-20(19-9-4-2-5-10-19)18-30-24(22)26-21(25-23)17-28-12-6-3-7-13-28/h2,4-5,9-10,18H,3,6-8,11-17H2,1H3
InChIKeyXNGKNEOQLKZYRP-UHFFFAOYSA-N
MW421.61 g/mol
LogP4.49
Rot. Bonds4

About 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine

4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine (PubChem CID 4841811) has the molecular formula C24H31N5S and a molecular weight of 421.61 g/mol. Its IUPAC name is 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine
PubChem CID4841811
Molecular FormulaC24H31N5S
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine
SMILESCN1CCCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C24H31N5S/c1-27-11-8-14-29(16-15-27)23-22-20(19-9-4-2-5-10-19)18-30-24(22)26-21(25-23)17-28-12-6-3-7-13-28/h2,4-5,9-10,18H,3,6-8,11-17H2,1H3
InChIKeyXNGKNEOQLKZYRP-UHFFFAOYSA-N
XLogP4.49
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine (CID 4841811) is 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine is CN1CCCN(c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
The InChIKey is XNGKNEOQLKZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5S/c1-27-11-8-14-29(16-15-27)23-22-20(19-9-4-2-5-10-19)18-30-24(22)26-21(25-23)17-28-12-6-3-7-13-28/h2,4-5,9-10,18H,3,6-8,11-17H2,1H3.
What are the key properties of 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine?
4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine has a molecular weight of 421.61 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,4-diazepan-1-yl)-5-phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 4841811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).