4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C24H25N5OS — CID 55721053

IUPAC4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nc(C2CC2)nc2sc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(C)c12
InChIInChI=1S/C24H25N5OS/c1-15-20-16(2)26-22(18-6-7-18)27-23(20)31-21(15)24(30)29-11-3-10-28(12-13-29)19-8-4-17(14-25)5-9-19/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3
InChIKeyRTUSZJHJODINMZ-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.41
Rot. Bonds3

About 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55721053) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55721053
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1nc(C2CC2)nc2sc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(C)c12
InChIInChI=1S/C24H25N5OS/c1-15-20-16(2)26-22(18-6-7-18)27-23(20)31-21(15)24(30)29-11-3-10-28(12-13-29)19-8-4-17(14-25)5-9-19/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3
InChIKeyRTUSZJHJODINMZ-UHFFFAOYSA-N
XLogP4.41
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55723949
1-[4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55537367
N-[1-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46443321
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30767971
N-[1-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]-3-phenylpropanamide
CID 46455672
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 46549668
4-[4-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114936
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
(4-fluorophenyl)-[4-(2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]methanone
CID 38389727
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43057192
[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3494830

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55721053) is 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile is Cc1nc(C2CC2)nc2sc(C(=O)N3CCCN(c4ccc(C#N)cc4)CC3)c(C)c12.
What is the InChIKey of 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is RTUSZJHJODINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-15-20-16(2)26-22(18-6-7-18)27-23(20)31-21(15)24(30)29-11-3-10-28(12-13-29)19-8-4-17(14-25)5-9-19/h4-5,8-9,18H,3,6-7,10-13H2,1-2H3.
What are the key properties of 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 431.57 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55721053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).