N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide

C40H44ClN9O5 — CID 170181981

About N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide

N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide (PubChem CID 170181981) has the molecular formula C40H44ClN9O5 and a molecular weight of 766.30 g/mol. Its IUPAC name is N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide
• PubChem CID: 170181981
• Molecular Formula: C40H44ClN9O5
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.32
• IUPAC Name: N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide
• SMILES: COc1cc(N2CC(NC(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C40H44ClN9O5/c1-24(51)30-5-3-4-6-32(30)45-38-31(41)20-42-40(48-38)46-33-12-11-29(19-35(33)55-2)50-21-28(22-50)44-37(53)23-49-17-15-26(16-18-49)25-7-9-27(10-8-25)43-34-13-14-36(52)47-39(34)54/h3-12,19-20,26,28,34,43H,13-18,21-23H2,1-2H3,(H,44,53)(H,47,52,54)(H2,42,45,46,48)
• InChIKey: LHGZPSHLUWOWBG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 169.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide?

The IUPAC name of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide (CID 170181981) is N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide?

The canonical SMILES for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide is COc1cc(N2CC(NC(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide?

The InChIKey is LHGZPSHLUWOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN9O5/c1-24(51)30-5-3-4-6-32(30)45-38-31(41)20-42-40(48-38)46-33-12-11-29(19-35(33)55-2)50-21-28(22-50)44-37(53)23-49-17-15-26(16-18-49)25-7-9-27(10-8-25)43-34-13-14-36(52)47-39(34)54/h3-12,19-20,26,28,34,43H,13-18,21-23H2,1-2H3,(H,44,53)(H,47,52,54)(H2,42,45,46,48).

What are the key properties of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide?

N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide has a molecular weight of 766.30 g/mol, XLogP of 5.23, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]azetidin-3-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 170181981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).