5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile

C24H28FN7O3S — CID 178052851

About 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile

5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile (PubChem CID 178052851) has the molecular formula C24H28FN7O3S and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile
• PubChem CID: 178052851
• Molecular Formula: C24H28FN7O3S
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.20
• IUPAC Name: 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile
• SMILES: CC1CN(C(=O)C2CCS2(=O)=O)[C@H](C)CN1c1ncnc2c1C(C)(C)CN2c1cnc(C#N)c(F)c1
• InChI: InChI=1S/C24H28FN7O3S/c1-14-11-31(23(33)19-5-6-36(19,34)35)15(2)10-30(14)21-20-22(29-13-28-21)32(12-24(20,3)4)16-7-17(25)18(8-26)27-9-16/h7,9,13-15,19H,5-6,10-12H2,1-4H3/t14?,15-,19?/m1/s1
• InChIKey: AMKJUNVYDUIILB-XAUUPUKJSA-N
• XLogP: 1.92
• TPSA: 123.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile?

The IUPAC name of 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile (CID 178052851) is 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile is CC1CN(C(=O)C2CCS2(=O)=O)[C@H](C)CN1c1ncnc2c1C(C)(C)CN2c1cnc(C#N)c(F)c1.

What is the InChIKey of 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile?

The InChIKey is AMKJUNVYDUIILB-XAUUPUKJSA-N. The full InChI is InChI=1S/C24H28FN7O3S/c1-14-11-31(23(33)19-5-6-36(19,34)35)15(2)10-30(14)21-20-22(29-13-28-21)32(12-24(20,3)4)16-7-17(25)18(8-26)27-9-16/h7,9,13-15,19H,5-6,10-12H2,1-4H3/t14?,15-,19?/m1/s1.

What are the key properties of 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile?

5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile has a molecular weight of 513.60 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(5R)-4-(1,1-dioxothietane-2-carbonyl)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 178052851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).