N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide

C35H50ClN7O3S — CID 166148723

About N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide

N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide (PubChem CID 166148723) has the molecular formula C35H50ClN7O3S and a molecular weight of 684.35 g/mol. Its IUPAC name is N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide
• PubChem CID: 166148723
• Molecular Formula: C35H50ClN7O3S
• Molecular Weight: 684.35 g/mol
• Exact Mass: 683.34
• IUPAC Name: N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3SC(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCN)CC1
• InChI: InChI=1S/C35H50ClN7O3S/c1-23(2)46-31-21-27(26-10-15-43(16-11-26)17-12-33(44)38-14-19-45-18-13-37)25(5)20-30(31)41-35-39-22-28(36)34(42-35)40-29-8-6-7-9-32(29)47-24(3)4/h6-9,20-24,26H,10-19,37H2,1-5H3,(H,38,44)(H2,39,40,41,42)
• InChIKey: UROAXKCNYWPQTQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 126.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.35
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide?

The IUPAC name of N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide (CID 166148723) is N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide.

What is the SMILES notation for N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide?

The canonical SMILES for N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3SC(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCN)CC1.

What is the InChIKey of N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide?

The InChIKey is UROAXKCNYWPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50ClN7O3S/c1-23(2)46-31-21-27(26-10-15-43(16-11-26)17-12-33(44)38-14-19-45-18-13-37)25(5)20-30(31)41-35-39-22-28(36)34(42-35)40-29-8-6-7-9-32(29)47-24(3)4/h6-9,20-24,26H,10-19,37H2,1-5H3,(H,38,44)(H2,39,40,41,42).

What are the key properties of N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide?

N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide has a molecular weight of 684.35 g/mol, XLogP of 6.87, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethoxy)ethyl]-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfanylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 166148723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).