N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide

C59H63F2N15O2 — CID 134511910

IUPACN-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6nc(Nc7cccc(N8CCN(C)CC8)c7)ncc6Nc6ccc(N7CCN(C)CC7)c(F)c6)c5)C4)c3)ncc2F)c1
InChIInChI=1S/C59H63F2N15O2/c1-6-54(77)65-42-13-7-11-40(31-42)55-50(61)36-62-58(69-55)67-45-16-10-18-48(34-45)76-30-25-73(5)53(38-76)39(2)57(78)66-43-14-8-12-41(32-43)56-51(64-46-19-20-52(49(60)35-46)75-28-23-72(4)24-29-75)37-63-59(70-56)68-44-15-9-17-47(33-44)74-26-21-71(3)22-27-74/h6-20,31-37,53,64H,1-2,21-30,38H2,3-5H3,(H,65,77)(H,66,78)(H,62,67,69)(H,63,68,70)
InChIKeyGVBYRJMFTZEFDC-UHFFFAOYSA-N
MW1052.25 g/mol
LogP9.05
Rot. Bonds16

About N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide

N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide (PubChem CID 134511910) has the molecular formula C59H63F2N15O2 and a molecular weight of 1052.25 g/mol. Its IUPAC name is N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide
PubChem CID134511910
Molecular FormulaC59H63F2N15O2
Molecular Weight1052.25 g/mol
Exact Mass1051.53
IUPAC NameN-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6nc(Nc7cccc(N8CCN(C)CC8)c7)ncc6Nc6ccc(N7CCN(C)CC7)c(F)c6)c5)C4)c3)ncc2F)c1
InChIInChI=1S/C59H63F2N15O2/c1-6-54(77)65-42-13-7-11-40(31-42)55-50(61)36-62-58(69-55)67-45-16-10-18-48(34-45)76-30-25-73(5)53(38-76)39(2)57(78)66-43-14-8-12-41(32-43)56-51(64-46-19-20-52(49(60)35-46)75-28-23-72(4)24-29-75)37-63-59(70-56)68-44-15-9-17-47(33-44)74-26-21-71(3)22-27-74/h6-20,31-37,53,64H,1-2,21-30,38H2,3-5H3,(H,65,77)(H,66,78)(H,62,67,69)(H,63,68,70)
InChIKeyGVBYRJMFTZEFDC-UHFFFAOYSA-N
XLogP9.05
TPSA165.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.25
LogP ≤ 59.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide?
The IUPAC name of N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide (CID 134511910) is N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)C(C(=C)C(=O)Nc5cccc(-c6nc(Nc7cccc(N8CCN(C)CC8)c7)ncc6Nc6ccc(N7CCN(C)CC7)c(F)c6)c5)C4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide?
The InChIKey is GVBYRJMFTZEFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63F2N15O2/c1-6-54(77)65-42-13-7-11-40(31-42)55-50(61)36-62-58(69-55)67-45-16-10-18-48(34-45)76-30-25-73(5)53(38-76)39(2)57(78)66-43-14-8-12-41(32-43)56-51(64-46-19-20-52(49(60)35-46)75-28-23-72(4)24-29-75)37-63-59(70-56)68-44-15-9-17-47(33-44)74-26-21-71(3)22-27-74/h6-20,31-37,53,64H,1-2,21-30,38H2,3-5H3,(H,65,77)(H,66,78)(H,62,67,69)(H,63,68,70).
What are the key properties of N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide?
N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide has a molecular weight of 1052.25 g/mol, XLogP of 9.05, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[4-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpiperazin-2-yl]prop-2-enamide is sourced from PubChem (CID 134511910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).