2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

C59H56Cl2F3N13O5 — CID 143609659

About 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide

2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (PubChem CID 143609659) has the molecular formula C59H56Cl2F3N13O5 and a molecular weight of 1155.08 g/mol. Its IUPAC name is 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
• PubChem CID: 143609659
• Molecular Formula: C59H56Cl2F3N13O5
• Molecular Weight: 1155.08 g/mol
• Exact Mass: 1153.39
• IUPAC Name: 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c(Cl)c1)c1cc(-c2ccnc(Nc3ccc(Cl)c(C(=O)Nc4cnc(NC5C=CC=C(OCCN6CCCC6)C5)nc4)c3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C59H56Cl2F3N13O5/c60-51-14-12-43(31-50(51)56(80)73-46-35-68-58(69-36-46)75-42-8-6-10-48(30-42)82-24-22-77-19-3-4-20-77)70-53-28-37(15-16-65-53)38-25-39(27-40(26-38)59(62,63)64)54(78)71-44-11-13-49(52(61)32-44)55(79)72-45-33-66-57(67-34-45)74-41-7-5-9-47(29-41)81-23-21-76-17-1-2-18-76/h5-16,25-29,31-36,42H,1-4,17-24,30H2,(H,65,70)(H,71,78)(H,72,79)(H,73,80)(H,66,67,74)(H,68,69,75)
• InChIKey: LURPSKUCARSMMD-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 212.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1155.08
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?

The IUPAC name of 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide (CID 143609659) is 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide.

What is the SMILES notation for 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?

The canonical SMILES for 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is O=C(Nc1ccc(C(=O)Nc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc2)c(Cl)c1)c1cc(-c2ccnc(Nc3ccc(Cl)c(C(=O)Nc4cnc(NC5C=CC=C(OCCN6CCCC6)C5)nc4)c3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?

The InChIKey is LURPSKUCARSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56Cl2F3N13O5/c60-51-14-12-43(31-50(51)56(80)73-46-35-68-58(69-36-46)75-42-8-6-10-48(30-42)82-24-22-77-19-3-4-20-77)70-53-28-37(15-16-65-53)38-25-39(27-40(26-38)59(62,63)64)54(78)71-44-11-13-49(52(61)32-44)55(79)72-45-33-66-57(67-34-45)74-41-7-5-9-47(29-41)81-23-21-76-17-1-2-18-76/h5-16,25-29,31-36,42H,1-4,17-24,30H2,(H,65,70)(H,71,78)(H,72,79)(H,73,80)(H,66,67,74)(H,68,69,75).

What are the key properties of 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide?

2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 1155.08 g/mol, XLogP of 12.11, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[3-[2-[4-chloro-3-[[2-[[5-(2-pyrrolidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-5-yl]carbamoyl]anilino]-4-pyridinyl]-5-(trifluoromethyl)benzoyl]amino]-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 143609659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).