4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C21H26N4O2S — CID 42323224

IUPAC4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C21H26N4O2S/c1-15-17-19(25-10-6-4-3-5-7-11-25)22-14-23-20(17)28-18(15)21(26)24(2)13-16-9-8-12-27-16/h8-9,12,14H,3-7,10-11,13H2,1-2H3
InChIKeyYCUONKVUNPVMPB-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.64
Rot. Bonds4

About 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42323224) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42323224
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccco2)sc2ncnc(N3CCCCCCC3)c12
InChIInChI=1S/C21H26N4O2S/c1-15-17-19(25-10-6-4-3-5-7-11-25)22-14-23-20(17)28-18(15)21(26)24(2)13-16-9-8-12-27-16/h8-9,12,14H,3-7,10-11,13H2,1-2H3
InChIKeyYCUONKVUNPVMPB-UHFFFAOYSA-N
XLogP4.64
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 42323224) is 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)Cc2ccco2)sc2ncnc(N3CCCCCCC3)c12.
What is the InChIKey of 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YCUONKVUNPVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15-17-19(25-10-6-4-3-5-7-11-25)22-14-23-20(17)28-18(15)21(26)24(2)13-16-9-8-12-27-16/h8-9,12,14H,3-7,10-11,13H2,1-2H3.
What are the key properties of 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?
4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42323224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).