5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C18H24N8O3S — CID 118444261

IUPAC5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C18H24N8O3S/c1-30(27,28)25-10-13(11-25)26-3-2-14-15(12-8-20-17(19)21-9-12)22-18(23-16(14)26)24-4-6-29-7-5-24/h8-9,13H,2-7,10-11H2,1H3,(H2,19,20,21)
InChIKeyKUFNDYYPEKYYQR-UHFFFAOYSA-N
MW432.51 g/mol
LogP-0.64
Rot. Bonds4

About 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444261) has the molecular formula C18H24N8O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118444261
Molecular FormulaC18H24N8O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C18H24N8O3S/c1-30(27,28)25-10-13(11-25)26-3-2-14-15(12-8-20-17(19)21-9-12)22-18(23-16(14)26)24-4-6-29-7-5-24/h8-9,13H,2-7,10-11H2,1H3,(H2,19,20,21)
InChIKeyKUFNDYYPEKYYQR-UHFFFAOYSA-N
XLogP-0.64
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444261) is 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is CS(=O)(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is KUFNDYYPEKYYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O3S/c1-30(27,28)25-10-13(11-25)26-3-2-14-15(12-8-20-17(19)21-9-12)22-18(23-16(14)26)24-4-6-29-7-5-24/h8-9,13H,2-7,10-11H2,1H3,(H2,19,20,21).
What are the key properties of 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 432.51 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).