5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C22H28N10O3S — CID 118444347

About 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 118444347) has the molecular formula C22H28N10O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 118444347
• Molecular Formula: C22H28N10O3S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.21
• IUPAC Name: 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)c3cnn(C)c3)C1)CC2
• InChI: InChI=1S/C22H28N10O3S/c1-14-13-35-6-5-31(14)22-27-19(15-7-24-21(23)25-8-15)18-3-4-32(20(18)28-22)16-10-30(11-16)36(33,34)17-9-26-29(2)12-17/h7-9,12,14,16H,3-6,10-11,13H2,1-2H3,(H2,23,24,25)/t14-/m0/s1
• InChIKey: HSXQUYNDQYBXEI-AWEZNQCLSA-N
• XLogP: -0.09
• TPSA: 148.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 118444347) is 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(S(=O)(=O)c3cnn(C)c3)C1)CC2.

What is the InChIKey of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is HSXQUYNDQYBXEI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N10O3S/c1-14-13-35-6-5-31(14)22-27-19(15-7-24-21(23)25-8-15)18-3-4-32(20(18)28-22)16-10-30(11-16)36(33,34)17-9-26-29(2)12-17/h7-9,12,14,16H,3-6,10-11,13H2,1-2H3,(H2,23,24,25)/t14-/m0/s1.

What are the key properties of 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 512.60 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3S)-3-methylmorpholin-4-yl]-7-[1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 118444347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).