5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

C21H27N7O3S2 — CID 56833544

IUPAC5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)16-2-4-27(5-3-16)13-15-10-17-19(28-6-8-31-9-7-28)25-18(26-20(17)32-15)14-11-23-21(22)24-12-14/h10-12,16H,2-9,13H2,1H3,(H2,22,23,24)
InChIKeyKLXMMRLIIXNDSN-UHFFFAOYSA-N
MW489.63 g/mol
LogP1.58
Rot. Bonds5

About 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 56833544) has the molecular formula C21H27N7O3S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID56833544
Molecular FormulaC21H27N7O3S2
Molecular Weight489.63 g/mol
Exact Mass489.16
IUPAC Name5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)C1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)16-2-4-27(5-3-16)13-15-10-17-19(28-6-8-31-9-7-28)25-18(26-20(17)32-15)14-11-23-21(22)24-12-14/h10-12,16H,2-9,13H2,1H3,(H2,22,23,24)
InChIKeyKLXMMRLIIXNDSN-UHFFFAOYSA-N
XLogP1.58
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.63
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 56833544) is 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is CS(=O)(=O)C1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1.
What is the InChIKey of 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is KLXMMRLIIXNDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S2/c1-33(29,30)16-2-4-27(5-3-16)13-15-10-17-19(28-6-8-31-9-7-28)25-18(26-20(17)32-15)14-11-23-21(22)24-12-14/h10-12,16H,2-9,13H2,1H3,(H2,22,23,24).
What are the key properties of 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 489.63 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylsulfonylpiperidin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 56833544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).