5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine

C60H54F2N14O2 — CID 145252588

About 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine

5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine (PubChem CID 145252588) has the molecular formula C60H54F2N14O2 and a molecular weight of 1041.18 g/mol. Its IUPAC name is 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine.

Molecular Properties

• Compound Name: 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine
• PubChem CID: 145252588
• Molecular Formula: C60H54F2N14O2
• Molecular Weight: 1041.18 g/mol
• Exact Mass: 1040.45
• IUPAC Name: 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine
• SMILES: CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)n7nc(-c8cc9c(-c%10cc(F)cc(OCCN(C)C)c%10)cncc9[nH]8)c8cc(-c9cncc(N)c9)ccc87)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C60H54F2N14O2/c1-5-64-26-35-14-40(28-65-27-35)36-6-8-53-49(20-36)59(72-71-53)54-24-47-51(31-67-33-56(47)69-54)39-16-43(62)23-46(19-39)78-13-11-75(4)76-58-9-7-37(41-17-44(63)30-66-29-41)21-50(58)60(73-76)55-25-48-52(32-68-34-57(48)70-55)38-15-42(61)22-45(18-38)77-12-10-74(2)3/h6-9,14-25,27-34,64,69-70H,5,10-13,26,63H2,1-4H3,(H,71,72)
• InChIKey: HDICAKACQVVMNW-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 192.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.18
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine?

The IUPAC name of 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine (CID 145252588) is 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine.

What is the SMILES notation for 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine?

The canonical SMILES for 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine is CCNCc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)n7nc(-c8cc9c(-c%10cc(F)cc(OCCN(C)C)c%10)cncc9[nH]8)c8cc(-c9cncc(N)c9)ccc87)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine?

The InChIKey is HDICAKACQVVMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54F2N14O2/c1-5-64-26-35-14-40(28-65-27-35)36-6-8-53-49(20-36)59(72-71-53)54-24-47-51(31-67-33-56(47)69-54)39-16-43(62)23-46(19-39)78-13-11-75(4)76-58-9-7-37(41-17-44(63)30-66-29-41)21-50(58)60(73-76)55-25-48-52(32-68-34-57(48)70-55)38-15-42(61)22-45(18-38)77-12-10-74(2)3/h6-9,14-25,27-34,64,69-70H,5,10-13,26,63H2,1-4H3,(H,71,72).

What are the key properties of 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine?

5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine has a molecular weight of 1041.18 g/mol, XLogP of 11.01, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-amino-3-pyridinyl)-3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-N-[2-[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenoxy]ethyl]-N-methylindazol-1-amine is sourced from PubChem (CID 145252588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).