3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide

C26H32ClN7O5 — CID 170736792

About 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide

3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide (PubChem CID 170736792) has the molecular formula C26H32ClN7O5 and a molecular weight of 558.04 g/mol. Its IUPAC name is 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
• PubChem CID: 170736792
• Molecular Formula: C26H32ClN7O5
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.22
• IUPAC Name: 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCn1c(=O)c(=O)n(CC2COC2)c2ccc(Nc3nc(N4C[C@@H](C)C[C@@H](O)C4)ncc3Cl)cc21
• InChI: InChI=1S/C26H32ClN7O5/c1-15-7-18(35)12-32(10-15)26-29-9-19(27)23(31-26)30-17-3-4-20-21(8-17)33(6-5-22(36)28-2)24(37)25(38)34(20)11-16-13-39-14-16/h3-4,8-9,15-16,18,35H,5-7,10-14H2,1-2H3,(H,28,36)(H,29,30,31)/t15-,18+/m0/s1
• InChIKey: WYHQCPSOMULIQT-MAUKXSAKSA-N
• XLogP: 1.34
• TPSA: 143.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The IUPAC name of 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide (CID 170736792) is 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The canonical SMILES for 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide is CNC(=O)CCn1c(=O)c(=O)n(CC2COC2)c2ccc(Nc3nc(N4C[C@@H](C)C[C@@H](O)C4)ncc3Cl)cc21.

What is the InChIKey of 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

The InChIKey is WYHQCPSOMULIQT-MAUKXSAKSA-N. The full InChI is InChI=1S/C26H32ClN7O5/c1-15-7-18(35)12-32(10-15)26-29-9-19(27)23(31-26)30-17-3-4-20-21(8-17)33(6-5-22(36)28-2)24(37)25(38)34(20)11-16-13-39-14-16/h3-4,8-9,15-16,18,35H,5-7,10-14H2,1-2H3,(H,28,36)(H,29,30,31)/t15-,18+/m0/s1.

What are the key properties of 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide?

3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide has a molecular weight of 558.04 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[5-chloro-2-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-(oxetan-3-ylmethyl)-2,3-dioxoquinoxalin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 170736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).