N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide

C45H46F6N12O5 — CID 87953044

About N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide (PubChem CID 87953044) has the molecular formula C45H46F6N12O5 and a molecular weight of 948.93 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide
• PubChem CID: 87953044
• Molecular Formula: C45H46F6N12O5
• Molecular Weight: 948.93 g/mol
• Exact Mass: 948.36
• IUPAC Name: N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide
• SMILES: Cc1nc(N2CCN(C)CC2)nc2ncc(NC(=O)C(Oc3ccc(C(F)(F)F)cc3)C(Oc3ccc(C(F)(F)F)cc3)C(=O)Nc3cnc4nc(N5CCN(CCO)CC5)nc(C)c4c3)cc12
• InChI: InChI=1S/C45H46F6N12O5/c1-26-34-22-30(24-52-38(34)58-42(54-26)62-16-12-60(3)13-17-62)56-40(65)36(67-32-8-4-28(5-9-32)44(46,47)48)37(68-33-10-6-29(7-11-33)45(49,50)51)41(66)57-31-23-35-27(2)55-43(59-39(35)53-25-31)63-18-14-61(15-19-63)20-21-64/h4-11,22-25,36-37,64H,12-21H2,1-3H3,(H,56,65)(H,57,66)
• InChIKey: ABLWUNDJNGKUNK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 187.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide?

The IUPAC name of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide (CID 87953044) is N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide.

What is the SMILES notation for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide?

The canonical SMILES for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide is Cc1nc(N2CCN(C)CC2)nc2ncc(NC(=O)C(Oc3ccc(C(F)(F)F)cc3)C(Oc3ccc(C(F)(F)F)cc3)C(=O)Nc3cnc4nc(N5CCN(CCO)CC5)nc(C)c4c3)cc12.

What is the InChIKey of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide?

The InChIKey is ABLWUNDJNGKUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F6N12O5/c1-26-34-22-30(24-52-38(34)58-42(54-26)62-16-12-60(3)13-17-62)56-40(65)36(67-32-8-4-28(5-9-32)44(46,47)48)37(68-33-10-6-29(7-11-33)45(49,50)51)41(66)57-31-23-35-27(2)55-43(59-39(35)53-25-31)63-18-14-61(15-19-63)20-21-64/h4-11,22-25,36-37,64H,12-21H2,1-3H3,(H,56,65)(H,57,66).

What are the key properties of N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide?

N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide has a molecular weight of 948.93 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[2,3-d]pyrimidin-6-yl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-6-yl]-2,3-bis[4-(trifluoromethyl)phenoxy]butanediamide is sourced from PubChem (CID 87953044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).