5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C21H26N4O3S2 — CID 60502717

IUPAC5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1C
InChIInChI=1S/C21H26N4O3S2/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-25-8-10-28-11-9-25)22-12-16-4-6-17(7-5-16)30(3,26)27/h4-7H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyUVROZZYRWGZDJB-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.16
Rot. Bonds6

About 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 60502717) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID60502717
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1C
InChIInChI=1S/C21H26N4O3S2/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-25-8-10-28-11-9-25)22-12-16-4-6-17(7-5-16)30(3,26)27/h4-7H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyUVROZZYRWGZDJB-UHFFFAOYSA-N
XLogP3.16
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 60502717) is 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1C.
What is the InChIKey of 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UVROZZYRWGZDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-14-15(2)29-21-19(14)20(23-18(24-21)13-25-8-10-28-11-9-25)22-12-16-4-6-17(7-5-16)30(3,26)27/h4-7H,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 446.60 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 60502717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).