N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine

C48H45F4N15O4 — CID 123212635

About N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine

N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 123212635) has the molecular formula C48H45F4N15O4 and a molecular weight of 971.98 g/mol. Its IUPAC name is N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine
• PubChem CID: 123212635
• Molecular Formula: C48H45F4N15O4
• Molecular Weight: 971.98 g/mol
• Exact Mass: 971.37
• IUPAC Name: N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine
• SMILES: COc1cc(OC)c(F)c(N(Cc2cnc(COc3cc(OC)c(F)c(N(CCNC(C)C)c4ccc5ncc(-c6cnn(C)c6)nc5n4)c3F)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1F
• InChI: InChI=1S/C48H45F4N15O4/c1-26(2)53-12-13-66(39-10-8-31-47(62-39)60-33(20-56-31)27-16-58-64(3)22-27)45-41(49)37(70-7)15-38(44(45)52)71-25-30-19-54-29(18-55-30)24-67(46-42(50)35(68-5)14-36(69-6)43(46)51)40-11-9-32-48(63-40)61-34(21-57-32)28-17-59-65(4)23-28/h8-11,14-23,26,53H,12-13,24-25H2,1-7H3
• InChIKey: MPEPJGKGNADXFK-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 194.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.98
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 123212635) is N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine is COc1cc(OC)c(F)c(N(Cc2cnc(COc3cc(OC)c(F)c(N(CCNC(C)C)c4ccc5ncc(-c6cnn(C)c6)nc5n4)c3F)cn2)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1F.

What is the InChIKey of N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

The InChIKey is MPEPJGKGNADXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F4N15O4/c1-26(2)53-12-13-66(39-10-8-31-47(62-39)60-33(20-56-31)27-16-58-64(3)22-27)45-41(49)37(70-7)15-38(44(45)52)71-25-30-19-54-29(18-55-30)24-67(46-42(50)35(68-5)14-36(69-6)43(46)51)40-11-9-32-48(63-40)61-34(21-57-32)28-17-59-65(4)23-28/h8-11,14-23,26,53H,12-13,24-25H2,1-7H3.

What are the key properties of N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-methoxyphenyl]-N'-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-N-propan-2-ylethane-1,2-diamine?

N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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 971.98 g/mol, XLogP of 7.59, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[5-[(2,6-difluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]pyrazin-2-yl]methoxy]-2,6-difluoro-5-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 123212635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).