cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide

C58H67N13O7S2 — CID 163596027

About cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide

cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide (PubChem CID 163596027) has the molecular formula C58H67N13O7S2 and a molecular weight of 1122.39 g/mol. Its IUPAC name is cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide.

Molecular Properties

• Compound Name: cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide
• PubChem CID: 163596027
• Molecular Formula: C58H67N13O7S2
• Molecular Weight: 1122.39 g/mol
• Exact Mass: 1121.47
• IUPAC Name: cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide
• SMILES: C1CCCC1.Cc1cnc(NC2CC[C@@H]2N2CCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(NC2CC[C@H]2OS(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O
• InChI: InChI=1S/C28H28N6O4S.C25H29N7O.C5H10.O2S/c1-16-14-29-28(31-22-12-13-24(22)38-39(4,35)36)32-26(16)21-15-34(19-8-6-5-7-9-19)27-20(21)10-11-23(30-27)25-17(2)33-37-18(25)3;1-14-12-27-25(29-19-8-9-21(19)32-10-4-5-11-32)30-23(14)18-13-26-24-17(18)6-7-20(28-24)22-15(2)31-33-16(22)3;1-2-4-5-3-1;1-3-2/h5-11,14-15,22,24H,12-13H2,1-4H3,(H,29,31,32);6-7,12-13,19,21H,4-5,8-11H2,1-3H3,(H,26,28)(H,27,29,30);1-5H2;/t22?,24-;19?,21-;;/m10../s1
• InChIKey: GTMKPWKDWFNYEA-HYHBJVOQSA-N
• XLogP: 10.90
• TPSA: 254.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.39
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide?

The IUPAC name of cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide (CID 163596027) is cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide.

What is the SMILES notation for cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide?

The canonical SMILES for cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide is C1CCCC1.Cc1cnc(NC2CC[C@@H]2N2CCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(NC2CC[C@H]2OS(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.

What is the InChIKey of cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide?

The InChIKey is GTMKPWKDWFNYEA-HYHBJVOQSA-N. The full InChI is InChI=1S/C28H28N6O4S.C25H29N7O.C5H10.O2S/c1-16-14-29-28(31-22-12-13-24(22)38-39(4,35)36)32-26(16)21-15-34(19-8-6-5-7-9-19)27-20(21)10-11-23(30-27)25-17(2)33-37-18(25)3;1-14-12-27-25(29-19-8-9-21(19)32-10-4-5-11-32)30-23(14)18-13-26-24-17(18)6-7-20(28-24)22-15(2)31-33-16(22)3;1-2-4-5-3-1;1-3-2/h5-11,14-15,22,24H,12-13H2,1-4H3,(H,29,31,32);6-7,12-13,19,21H,4-5,8-11H2,1-3H3,(H,26,28)(H,27,29,30);1-5H2;/t22?,24-;19?,21-;;/m10../s1.

What are the key properties of cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide?

cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide has a molecular weight of 1122.39 g/mol, XLogP of 10.90, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide is sourced from PubChem (CID 163596027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).