N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide

C33H41Cl2N7O3 — CID 171498897

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide (PubChem CID 171498897) has the molecular formula C33H41Cl2N7O3 and a molecular weight of 654.64 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide
• PubChem CID: 171498897
• Molecular Formula: C33H41Cl2N7O3
• Molecular Weight: 654.64 g/mol
• Exact Mass: 653.26
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C33H41Cl2N7O3/c1-22(2)32(43)36-16-23-3-5-40(6-4-23)19-24-11-30(25-13-26(34)15-27(35)14-25)39-31(12-24)45-29-17-37-33(38-18-29)42-9-7-41(8-10-42)28-20-44-21-28/h11-15,17-18,22-23,28H,3-10,16,19-21H2,1-2H3,(H,36,43)
• InChIKey: WKFREUADWXAIPN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide (CID 171498897) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?

The InChIKey is WKFREUADWXAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N7O3/c1-22(2)32(43)36-16-23-3-5-40(6-4-23)19-24-11-30(25-13-26(34)15-27(35)14-25)39-31(12-24)45-29-17-37-33(38-18-29)42-9-7-41(8-10-42)28-20-44-21-28/h11-15,17-18,22-23,28H,3-10,16,19-21H2,1-2H3,(H,36,43).

What are the key properties of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide?

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide has a molecular weight of 654.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 171498897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).