2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde

C33H31Cl2N7O3S — CID 146339603

About 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde

2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde (PubChem CID 146339603) has the molecular formula C33H31Cl2N7O3S and a molecular weight of 676.63 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde
• PubChem CID: 146339603
• Molecular Formula: C33H31Cl2N7O3S
• Molecular Weight: 676.63 g/mol
• Exact Mass: 675.16
• IUPAC Name: 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde
• SMILES: COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CNCC=O)nc45)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C33H31Cl2N7O3S/c1-45-33-19(16-37-17-20-9-11-27(44)39-20)8-10-24(41-33)23-6-2-4-21(29(23)34)22-5-3-7-25(30(22)35)40-32-31-26(12-13-38-32)46-28(42-31)18-36-14-15-43/h2-8,10,12-13,15,20,36-37H,9,11,14,16-18H2,1H3,(H,38,40)(H,39,44)
• InChIKey: DUKUSVACZKVJLE-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 130.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde?

The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde (CID 146339603) is 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde.

What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde?

The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde is COc1nc(-c2cccc(-c3cccc(Nc4nccc5sc(CNCC=O)nc45)c3Cl)c2Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde?

The InChIKey is DUKUSVACZKVJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N7O3S/c1-45-33-19(16-37-17-20-9-11-27(44)39-20)8-10-24(41-33)23-6-2-4-21(29(23)34)22-5-3-7-25(30(22)35)40-32-31-26(12-13-38-32)46-28(42-31)18-36-14-15-43/h2-8,10,12-13,15,20,36-37H,9,11,14,16-18H2,1H3,(H,38,40)(H,39,44).

What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde?

2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde has a molecular weight of 676.63 g/mol, XLogP of 6.14, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetaldehyde is sourced from PubChem (CID 146339603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).