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

C18H25N9O3S — CID 118444316

IUPAC3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(N)(=O)=O)C1)CC2
InChIInChI=1S/C18H25N9O3S/c1-11-10-30-5-4-26(11)18-23-15(12-6-21-17(19)22-7-12)14-2-3-27(16(14)24-18)13-8-25(9-13)31(20,28)29/h6-7,11,13H,2-5,8-10H2,1H3,(H2,19,21,22)(H2,20,28,29)/t11-/m0/s1
InChIKeySOMMLVBCJUZLDQ-NSHDSACASA-N
MW447.53 g/mol
LogP-1.01
Rot. Bonds4

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

3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide (PubChem CID 118444316) has the molecular formula C18H25N9O3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
PubChem CID118444316
Molecular FormulaC18H25N9O3S
Molecular Weight447.53 g/mol
Exact Mass447.18
IUPAC Name3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(N)(=O)=O)C1)CC2
InChIInChI=1S/C18H25N9O3S/c1-11-10-30-5-4-26(11)18-23-15(12-6-21-17(19)22-7-12)14-2-3-27(16(14)24-18)13-8-25(9-13)31(20,28)29/h6-7,11,13H,2-5,8-10H2,1H3,(H2,19,21,22)(H2,20,28,29)/t11-/m0/s1
InChIKeySOMMLVBCJUZLDQ-NSHDSACASA-N
XLogP-1.01
TPSA156.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
(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
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-[(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
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-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
5-[7-(3,3-difluorocyclopentyl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123252555
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
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
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
tert-butyl N-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]-N-methylcarbamate
CID 123133321

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide?
The IUPAC name of 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) is 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide?
The canonical SMILES for 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(N)(=O)=O)C1)CC2.
What is the InChIKey of 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide?
The InChIKey is SOMMLVBCJUZLDQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H25N9O3S/c1-11-10-30-5-4-26(11)18-23-15(12-6-21-17(19)22-7-12)14-2-3-27(16(14)24-18)13-8-25(9-13)31(20,28)29/h6-7,11,13H,2-5,8-10H2,1H3,(H2,19,21,22)(H2,20,28,29)/t11-/m0/s1.
What are the key properties of 3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide?
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide has a molecular weight of 447.53 g/mol, XLogP of -1.01, 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-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 118444316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).