3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide

C19H27N9O3S — CID 123776729

IUPAC3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide
SMILESCC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CCN(S(N)(=O)=O)C1)CC2
InChIInChI=1S/C19H27N9O3S/c1-12-11-31-7-6-27(12)19-24-16(13-8-22-18(20)23-9-13)15-3-5-28(17(15)25-19)14-2-4-26(10-14)32(21,29)30/h8-9,12,14H,2-7,10-11H2,1H3,(H2,20,22,23)(H2,21,29,30)
InChIKeyVXGIGNXUZDCKPR-UHFFFAOYSA-N
MW461.55 g/mol
LogP-0.62
Rot. Bonds4

About 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide

3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide (PubChem CID 123776729) has the molecular formula C19H27N9O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide
PubChem CID123776729
Molecular FormulaC19H27N9O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide
SMILESCC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CCN(S(N)(=O)=O)C1)CC2
InChIInChI=1S/C19H27N9O3S/c1-12-11-31-7-6-27(12)19-24-16(13-8-22-18(20)23-9-13)15-3-5-28(17(15)25-19)14-2-4-26(10-14)32(21,29)30/h8-9,12,14H,2-7,10-11H2,1H3,(H2,20,22,23)(H2,21,29,30)
InChIKeyVXGIGNXUZDCKPR-UHFFFAOYSA-N
XLogP-0.62
TPSA156.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
CID 118444316
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118446990
5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444365
1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 123521365
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123605255
tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate
CID 118444391
5-[7-(3,3-difluorocyclopentyl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123252555
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 123212695
5-[7-(3-methyl-1-methylsulfonylazetidin-3-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123546027
5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 158462625
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylazetidine-1-sulfonamide
CID 118444402

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide?
The IUPAC name of 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide (CID 123776729) is 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide?
The canonical SMILES for 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide is CC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CCN(S(N)(=O)=O)C1)CC2.
What is the InChIKey of 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide?
The InChIKey is VXGIGNXUZDCKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O3S/c1-12-11-31-7-6-27(12)19-24-16(13-8-22-18(20)23-9-13)15-3-5-28(17(15)25-19)14-2-4-26(10-14)32(21,29)30/h8-9,12,14H,2-7,10-11H2,1H3,(H2,20,22,23)(H2,21,29,30).
What are the key properties of 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide?
3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide has a molecular weight of 461.55 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 123776729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).