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

C20H28N8O3S — CID 118444335

IUPAC5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyROYQBLPXACEGTQ-FQEVSTJZSA-N
MW460.56 g/mol
LogP0.14
Rot. Bonds4

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

5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444335) has the molecular formula C20H28N8O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID118444335
Molecular FormulaC20H28N8O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESC[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1
InChIKeyROYQBLPXACEGTQ-FQEVSTJZSA-N
XLogP0.14
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444335) is 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-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-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@]1(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is ROYQBLPXACEGTQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N8O3S/c1-20(4-6-27(13-20)32(2,29)30)28-5-3-15-16(14-11-22-18(21)23-12-14)24-19(25-17(15)28)26-7-9-31-10-8-26/h11-12H,3-10,13H2,1-2H3,(H2,21,22,23)/t20-/m0/s1.
What are the key properties of 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?
5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 460.56 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3S)-3-methyl-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).