5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

C25H28N6O3 — CID 90354458

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 90354458) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
• PubChem CID: 90354458
• Molecular Formula: C25H28N6O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.22
• IUPAC Name: 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
• SMILES: NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc3c(c2)OCCO3)n1
• InChI: InChI=1S/C25H28N6O3/c26-17-4-1-2-5-19(17)29-16-13-20(24(25(27)32)28-14-16)31-23-7-3-6-18(30-23)15-8-9-21-22(12-15)34-11-10-33-21/h3,6-9,12-14,17,19,29H,1-2,4-5,10-11,26H2,(H2,27,32)(H,30,31)/t17-,19+/m0/s1
• InChIKey: SIDCGZMKKFZHMI-PKOBYXMFSA-N
• XLogP: 3.44
• TPSA: 137.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (CID 90354458) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(-c2ccc3c(c2)OCCO3)n1.

What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The InChIKey is SIDCGZMKKFZHMI-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H28N6O3/c26-17-4-1-2-5-19(17)29-16-13-20(24(25(27)32)28-14-16)31-23-7-3-6-18(30-23)15-8-9-21-22(12-15)34-11-10-33-21/h3,6-9,12-14,17,19,29H,1-2,4-5,10-11,26H2,(H2,27,32)(H,30,31)/t17-,19+/m0/s1.

What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 90354458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).