N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine

C48H53F3N14O4 — CID 123229224

About N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine

N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 123229224) has the molecular formula C48H53F3N14O4 and a molecular weight of 947.04 g/mol. Its IUPAC name is N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine
• PubChem CID: 123229224
• Molecular Formula: C48H53F3N14O4
• Molecular Weight: 947.04 g/mol
• Exact Mass: 946.43
• IUPAC Name: N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine
• SMILES: COc1cc(OCCC(C)NCCn2/c(=N/c3c(F)c(OC)cc(OC)c3F)ccc3ncc(-c4cnn(C)c4)nc32)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1F
• InChI: InChI=1S/C48H53F3N14O4/c1-28(2)52-14-16-64(42-11-9-33-47(61-42)58-35(24-54-33)30-22-56-62(4)26-30)37-19-32(20-38(66-6)43(37)49)69-18-13-29(3)53-15-17-65-41(60-46-44(50)39(67-7)21-40(68-8)45(46)51)12-10-34-48(65)59-36(25-55-34)31-23-57-63(5)27-31/h9-12,19-29,52-53H,13-18H2,1-8H3/b60-41+
• InChIKey: XMGJMDHWGCQTTD-AREOIDMSSA-N
• XLogP: 6.83
• TPSA: 181.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.04
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The IUPAC name of N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 123229224) is N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine.

What is the SMILES notation for N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The canonical SMILES for N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine is COc1cc(OCCC(C)NCCn2/c(=N/c3c(F)c(OC)cc(OC)c3F)ccc3ncc(-c4cnn(C)c4)nc32)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1F.

What is the InChIKey of N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The InChIKey is XMGJMDHWGCQTTD-AREOIDMSSA-N. The full InChI is InChI=1S/C48H53F3N14O4/c1-28(2)52-14-16-64(42-11-9-33-47(61-42)58-35(24-54-33)30-22-56-62(4)26-30)37-19-32(20-38(66-6)43(37)49)69-18-13-29(3)53-15-17-65-41(60-46-44(50)39(67-7)21-40(68-8)45(46)51)12-10-34-48(65)59-36(25-55-34)31-23-57-63(5)27-31/h9-12,19-29,52-53H,13-18H2,1-8H3/b60-41+.

What are the key properties of N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine has a molecular weight of 947.04 g/mol, XLogP of 6.83, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[3-[2-[6-(2,6-difluoro-3,5-dimethoxyphenyl)imino-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-5-yl]ethylamino]butoxy]-2-fluoro-3-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 123229224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).