N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane

C105H111F4N28O8+3 — CID 157291635

About N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane (PubChem CID 157291635) has the molecular formula C105H111F4N28O8+3 and a molecular weight of 1969.22 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane.

Molecular Properties

• Compound Name: N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane
• PubChem CID: 157291635
• Molecular Formula: C105H111F4N28O8+3
• Molecular Weight: 1969.22 g/mol
• Exact Mass: 1967.91
• IUPAC Name: N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane
• SMILES: C.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)(CCC(=O)Nc5cccc(Oc6nc(Nc7ccc(N8CC[NH+](C)CC8)c(F)c7)nc7[nH]ccc67)c5)CC4)c(F)c3)nc3[nH]ccc23)c1.[H+]
• InChI: InChI=1S/C52H52F2N14O4.2C26H26FN7O2.CH4/c1-4-45(69)57-33-7-5-9-37(29-33)71-49-39-15-18-55-47(39)62-52(63-49)60-36-12-14-44(42(54)32-36)67-24-27-68(3,28-25-67)26-17-46(70)58-34-8-6-10-38(30-34)72-50-40-16-19-56-48(40)61-51(64-50)59-35-11-13-43(41(53)31-35)66-22-20-65(2)21-23-66;2*1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;/h4-16,18-19,29-32H,1,17,20-28H2,2-3H3,(H5-,55,56,57,58,59,60,61,62,63,64,69,70);2*3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1H4/p+3
• InChIKey: BAWILOSUIGIRSU-UHFFFAOYSA-Q
• XLogP: 17.10
• TPSA: 391.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.22
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane?

The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane (CID 157291635) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane.

What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane?

The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane is C.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[N+](C)(CCC(=O)Nc5cccc(Oc6nc(Nc7ccc(N8CC[NH+](C)CC8)c(F)c7)nc7[nH]ccc67)c5)CC4)c(F)c3)nc3[nH]ccc23)c1.[H+].

What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane?

The InChIKey is BAWILOSUIGIRSU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C52H52F2N14O4.2C26H26FN7O2.CH4/c1-4-45(69)57-33-7-5-9-37(29-33)71-49-39-15-18-55-47(39)62-52(63-49)60-36-12-14-44(42(54)32-36)67-24-27-68(3,28-25-67)26-17-46(70)58-34-8-6-10-38(30-34)72-50-40-16-19-56-48(40)61-51(64-50)59-35-11-13-43(41(53)31-35)66-22-20-65(2)21-23-66;2*1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34;/h4-16,18-19,29-32H,1,17,20-28H2,2-3H3,(H5-,55,56,57,58,59,60,61,62,63,64,69,70);2*3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32);1H4/p+3.

What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane?

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane has a molecular weight of 1969.22 g/mol, XLogP of 17.10, 30 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-[4-[2-fluoro-4-[[4-[3-(prop-2-enoylamino)phenoxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-1-ium-1-yl]propanamide;bis(N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);hydron;methane is sourced from PubChem (CID 157291635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).