5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

C21H27N7O3S2 — CID 121396029

IUPAC5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)32-17)27-6-8-31-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24)
InChIKeyIMKNPBUMAAHTIS-UHFFFAOYSA-N
MW489.63 g/mol
LogP1.25
Rot. Bonds5

About 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine

5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (PubChem CID 121396029) has the molecular formula C21H27N7O3S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
PubChem CID121396029
Molecular FormulaC21H27N7O3S2
Molecular Weight489.63 g/mol
Exact Mass489.16
IUPAC Name5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)32-17)27-6-8-31-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24)
InChIKeyIMKNPBUMAAHTIS-UHFFFAOYSA-N
XLogP1.25
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine (CID 121396029) is 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
The InChIKey is IMKNPBUMAAHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-26(3-5-28)14-17-10-15-11-18(16-12-23-21(22)24-13-16)25-20(19(15)32-17)27-6-8-31-9-7-27/h10-13H,2-9,14H2,1H3,(H2,22,23,24).
What are the key properties of 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine?
5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine has a molecular weight of 489.63 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-ylthieno[2,3-c]pyridin-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 121396029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).