6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

C46H45ClN14O4 — CID 123589471

About 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine

6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (PubChem CID 123589471) has the molecular formula C46H45ClN14O4 and a molecular weight of 893.41 g/mol. Its IUPAC name is 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
• PubChem CID: 123589471
• Molecular Formula: C46H45ClN14O4
• Molecular Weight: 893.41 g/mol
• Exact Mass: 892.34
• IUPAC Name: 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine
• SMILES: CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cccc9c8CCCC9)n[nH]7)cc6)n5)c4)n[nH]3)cc2)n1
• InChI: InChI=1S/C46H45ClN14O4/c1-3-62-45-52-36(48)24-38(54-45)64-32-17-13-28(14-18-32)41-56-43(60-58-41)50-31-22-26(2)40(47)30(23-31)10-7-21-63-46-53-37(49)25-39(55-46)65-33-19-15-29(16-20-33)42-57-44(61-59-42)51-35-12-6-9-27-8-4-5-11-34(27)35/h6,9,12-20,22-25H,3-5,7-8,10-11,21H2,1-2H3,(H2,48,52,54)(H2,49,53,55)(H2,50,56,58,60)(H2,51,57,59,61)
• InChIKey: RMXFVTYYURYKQU-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 247.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.41
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The IUPAC name of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine (CID 123589471) is 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine.

What is the SMILES notation for 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The canonical SMILES for 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is CCOc1nc(N)cc(Oc2ccc(-c3nc(Nc4cc(C)c(Cl)c(CCCOc5nc(N)cc(Oc6ccc(-c7nc(Nc8cccc9c8CCCC9)n[nH]7)cc6)n5)c4)n[nH]3)cc2)n1.

What is the InChIKey of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

The InChIKey is RMXFVTYYURYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45ClN14O4/c1-3-62-45-52-36(48)24-38(54-45)64-32-17-13-28(14-18-32)41-56-43(60-58-41)50-31-22-26(2)40(47)30(23-31)10-7-21-63-46-53-37(49)25-39(55-46)65-33-19-15-29(16-20-33)42-57-44(61-59-42)51-35-12-6-9-27-8-4-5-11-34(27)35/h6,9,12-20,22-25H,3-5,7-8,10-11,21H2,1-2H3,(H2,48,52,54)(H2,49,53,55)(H2,50,56,58,60)(H2,51,57,59,61).

What are the key properties of 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine?

6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine has a molecular weight of 893.41 g/mol, XLogP of 9.32, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[3-[3-[4-amino-6-[4-[3-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-yl]oxypropyl]-4-chloro-5-methylanilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-ethoxypyrimidin-4-amine is sourced from PubChem (CID 123589471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).