N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine

C22H28N4O4S3 — CID 118709767

IUPACN-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C22H28N4O4S3/c1-15(2)33(29,30)26-11-9-17(10-12-26)25(3)22-21-20(23-14-24-22)19(13-31-21)16-5-7-18(8-6-16)32(4,27)28/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyQPIJIAQFHTWJOG-UHFFFAOYSA-N
MW508.69 g/mol
LogP3.40
Rot. Bonds6

About N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine

N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 118709767) has the molecular formula C22H28N4O4S3 and a molecular weight of 508.69 g/mol. Its IUPAC name is N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID118709767
Molecular FormulaC22H28N4O4S3
Molecular Weight508.69 g/mol
Exact Mass508.13
IUPAC NameN-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine
SMILESCC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1
InChIInChI=1S/C22H28N4O4S3/c1-15(2)33(29,30)26-11-9-17(10-12-26)25(3)22-21-20(23-14-24-22)19(13-31-21)16-5-7-18(8-6-16)32(4,27)28/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyQPIJIAQFHTWJOG-UHFFFAOYSA-N
XLogP3.40
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine (CID 118709767) is N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine is CC(C)S(=O)(=O)N1CCC(N(C)c2ncnc3c(-c4ccc(S(C)(=O)=O)cc4)csc23)CC1.
What is the InChIKey of N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is QPIJIAQFHTWJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S3/c1-15(2)33(29,30)26-11-9-17(10-12-26)25(3)22-21-20(23-14-24-22)19(13-31-21)16-5-7-18(8-6-16)32(4,27)28/h5-8,13-15,17H,9-12H2,1-4H3.
What are the key properties of N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine?
N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 508.69 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(4-methylsulfonylphenyl)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118709767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).