1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid

C24H27N9O4 — CID 71622622

About 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 71622622) has the molecular formula C24H27N9O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
• PubChem CID: 71622622
• Molecular Formula: C24H27N9O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
• SMILES: CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2cnc(NCC3(C(=O)O)CCC3)nc2)cn1
• InChI: InChI=1S/C24H27N9O4/c1-2-26-23(37)33-19-9-18(31-15-5-3-8-25-10-15)17(13-27-19)20(34)32-16-11-28-22(29-12-16)30-14-24(21(35)36)6-4-7-24/h3,5,8-13H,2,4,6-7,14H2,1H3,(H,32,34)(H,35,36)(H,28,29,30)(H3,26,27,31,33,37)
• InChIKey: BVVNVMMWHDEXKO-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 183.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid (CID 71622622) is 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is CCNC(=O)Nc1cc(Nc2cccnc2)c(C(=O)Nc2cnc(NCC3(C(=O)O)CCC3)nc2)cn1.

What is the InChIKey of 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?

The InChIKey is BVVNVMMWHDEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O4/c1-2-26-23(37)33-19-9-18(31-15-5-3-8-25-10-15)17(13-27-19)20(34)32-16-11-28-22(29-12-16)30-14-24(21(35)36)6-4-7-24/h3,5,8-13H,2,4,6-7,14H2,1H3,(H,32,34)(H,35,36)(H,28,29,30)(H3,26,27,31,33,37).

What are the key properties of 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid?

1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 505.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[5-[[6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71622622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).