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

C21H27N7O3S2 — CID 56833543

IUPAC5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-14(3-5-28)10-16-11-17-19(27-6-8-31-9-7-27)25-18(26-20(17)32-16)15-12-23-21(22)24-13-15/h11-14H,2-10H2,1H3,(H2,22,23,24)
InChIKeyYPCRAWCMULBAMO-UHFFFAOYSA-N
MW489.63 g/mol
LogP1.78
Rot. Bonds5

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

5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 56833543) has the molecular formula C21H27N7O3S2 and a molecular weight of 489.63 g/mol. Its IUPAC name is 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID56833543
Molecular FormulaC21H27N7O3S2
Molecular Weight489.63 g/mol
Exact Mass489.16
IUPAC Name5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-14(3-5-28)10-16-11-17-19(27-6-8-31-9-7-27)25-18(26-20(17)32-16)15-12-23-21(22)24-13-15/h11-14H,2-10H2,1H3,(H2,22,23,24)
InChIKeyYPCRAWCMULBAMO-UHFFFAOYSA-N
XLogP1.78
TPSA127.43 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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 56833543) is 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1.
What is the InChIKey of 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is YPCRAWCMULBAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S2/c1-33(29,30)28-4-2-14(3-5-28)10-16-11-17-19(27-6-8-31-9-7-27)25-18(26-20(17)32-16)15-12-23-21(22)24-13-15/h11-14H,2-10H2,1H3,(H2,22,23,24).
What are the key properties of 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-[(1-methylsulfonylpiperidin-4-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 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 56833543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).