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

C52H54F2N14O4+2 — CID 140936576

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

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 (PubChem CID 140936576) has the molecular formula C52H54F2N14O4+2 and a molecular weight of 977.09 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.

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
• PubChem CID: 140936576
• Molecular Formula: C52H54F2N14O4+2
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.44
• 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
• SMILES: 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
• InChI: InChI=1S/C52H52F2N14O4/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/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)/p+2
• InChIKey: MOTBEIKYCMPPSV-UHFFFAOYSA-P
• XLogP: 7.33
• TPSA: 194.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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?

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 (CID 140936576) 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.

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?

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 is 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.

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?

The InChIKey is MOTBEIKYCMPPSV-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H52F2N14O4/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/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)/p+2.

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?

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 has a molecular weight of 977.09 g/mol, XLogP of 7.33, 16 rotatable bonds, 7 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 140936576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).