[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

C21H28N4OS — CID 98282203

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2C[C@H]3CC[C@H]2C3)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C21H28N4OS/c1-14-17-19(24-9-5-3-2-4-6-10-24)22-13-23-20(17)27-18(14)21(26)25-12-15-7-8-16(25)11-15/h13,15-16H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyWEFFBNFSFLDPIQ-HOTGVXAUSA-N
MW384.55 g/mol
LogP4.39
Rot. Bonds2

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 98282203) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID98282203
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2C[C@H]3CC[C@H]2C3)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C21H28N4OS/c1-14-17-19(24-9-5-3-2-4-6-10-24)22-13-23-20(17)27-18(14)21(26)25-12-15-7-8-16(25)11-15/h13,15-16H,2-12H2,1H3/t15-,16-/m0/s1
InChIKeyWEFFBNFSFLDPIQ-HOTGVXAUSA-N
XLogP4.39
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441
[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26345746
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 5236670
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 166615663

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone (CID 98282203) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2C[C@H]3CC[C@H]2C3)sc2ncnc(N3CCCCCCC3)c12.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is WEFFBNFSFLDPIQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-14-17-19(24-9-5-3-2-4-6-10-24)22-13-23-20(17)27-18(14)21(26)25-12-15-7-8-16(25)11-15/h13,15-16H,2-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 384.55 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 98282203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).