1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid

C24H30N8O3 — CID 66978099

About 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid

1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid (PubChem CID 66978099) has the molecular formula C24H30N8O3 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
• PubChem CID: 66978099
• Molecular Formula: C24H30N8O3
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.24
• IUPAC Name: 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccn(C(CC(N)=O)C5(C(=O)O)CCC5)c4n3)cn2)CC1
• InChI: InChI=1S/C24H30N8O3/c1-30-9-11-31(12-10-30)20-4-3-17(15-26-20)28-23-27-14-16-5-8-32(21(16)29-23)18(13-19(25)33)24(22(34)35)6-2-7-24/h3-5,8,14-15,18H,2,6-7,9-13H2,1H3,(H2,25,33)(H,34,35)(H,27,28,29)
• InChIKey: LQIJEWYSXZRWRZ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 142.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid (CID 66978099) is 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid is CN1CCN(c2ccc(Nc3ncc4ccn(C(CC(N)=O)C5(C(=O)O)CCC5)c4n3)cn2)CC1.

What is the InChIKey of 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?

The InChIKey is LQIJEWYSXZRWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O3/c1-30-9-11-31(12-10-30)20-4-3-17(15-26-20)28-23-27-14-16-5-8-32(21(16)29-23)18(13-19(25)33)24(22(34)35)6-2-7-24/h3-5,8,14-15,18H,2,6-7,9-13H2,1H3,(H2,25,33)(H,34,35)(H,27,28,29).

What are the key properties of 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid?

1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-1-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxopropyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66978099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).