N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C49H42FN12O3+ — CID 155722892

About N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 155722892) has the molecular formula C49H42FN12O3+ and a molecular weight of 865.95 g/mol. Its IUPAC name is N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• PubChem CID: 155722892
• Molecular Formula: C49H42FN12O3+
• Molecular Weight: 865.95 g/mol
• Exact Mass: 865.35
• IUPAC Name: N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3c[nH][n+](Cn4c(-c5ccc(NC(=O)C=C)cc5C)c(-c5ccc(Oc6nccc(C)n6)c(F)c5)c5c(C)nccc54)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C49H41FN12O3/c1-7-39(63)58-33-12-9-30(10-13-33)45-43(44-47(51)54-25-55-48(44)60(45)6)32-23-56-61(24-32)26-62-37-18-20-52-29(5)41(37)42(46(62)35-15-14-34(21-27(35)3)59-40(64)8-2)31-11-16-38(36(50)22-31)65-49-53-19-17-28(4)57-49/h7-25H,1-2,26H2,3-6H3,(H4,51,54,55,58,59,63,64)/p+1
• InChIKey: UGOIWOBQVQGKNR-UHFFFAOYSA-O
• XLogP: 8.59
• TPSA: 187.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.95
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 155722892) is N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3c[nH][n+](Cn4c(-c5ccc(NC(=O)C=C)cc5C)c(-c5ccc(Oc6nccc(C)n6)c(F)c5)c5c(C)nccc54)c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

The InChIKey is UGOIWOBQVQGKNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H41FN12O3/c1-7-39(63)58-33-12-9-30(10-13-33)45-43(44-47(51)54-25-55-48(44)60(45)6)32-23-56-61(24-32)26-62-37-18-20-52-29(5)41(37)42(46(62)35-15-14-34(21-27(35)3)59-40(64)8-2)31-11-16-38(36(50)22-31)65-49-53-19-17-28(4)57-49/h7-25H,1-2,26H2,3-6H3,(H4,51,54,55,58,59,63,64)/p+1.

What are the key properties of N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?

N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 865.95 g/mol, XLogP of 8.59, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155722892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).