N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide

C27H30FN5O2 — CID 166166369

IUPACN-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide
SMILESCc1cc(-c2cncc(N3CCNCC3)c2)c(O)c(-c2ccc(N(C=O)/C=C\N(C)C)c(F)c2)c1
InChIInChI=1S/C27H30FN5O2/c1-19-12-23(20-4-5-26(25(28)15-20)33(18-34)11-10-31(2)3)27(35)24(13-19)21-14-22(17-30-16-21)32-8-6-29-7-9-32/h4-5,10-18,29,35H,6-9H2,1-3H3/b11-10-
InChIKeyXOPJUWJATCJOPY-KHPPLWFESA-N
MW475.57 g/mol
LogP3.97
Rot. Bonds7

About N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide

N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide (PubChem CID 166166369) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide.

Molecular Properties

Compound NameN-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide
PubChem CID166166369
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC NameN-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide
SMILESCc1cc(-c2cncc(N3CCNCC3)c2)c(O)c(-c2ccc(N(C=O)/C=C\N(C)C)c(F)c2)c1
InChIInChI=1S/C27H30FN5O2/c1-19-12-23(20-4-5-26(25(28)15-20)33(18-34)11-10-31(2)3)27(35)24(13-19)21-14-22(17-30-16-21)32-8-6-29-7-9-32/h4-5,10-18,29,35H,6-9H2,1-3H3/b11-10-
InChIKeyXOPJUWJATCJOPY-KHPPLWFESA-N
XLogP3.97
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide?
The IUPAC name of N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide (CID 166166369) is N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide.
What is the SMILES notation for N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide?
The canonical SMILES for N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide is Cc1cc(-c2cncc(N3CCNCC3)c2)c(O)c(-c2ccc(N(C=O)/C=C\N(C)C)c(F)c2)c1.
What is the InChIKey of N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide?
The InChIKey is XOPJUWJATCJOPY-KHPPLWFESA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19-12-23(20-4-5-26(25(28)15-20)33(18-34)11-10-31(2)3)27(35)24(13-19)21-14-22(17-30-16-21)32-8-6-29-7-9-32/h4-5,10-18,29,35H,6-9H2,1-3H3/b11-10-.
What are the key properties of N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide?
N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide has a molecular weight of 475.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(dimethylamino)ethenyl]-N-[2-fluoro-4-[2-hydroxy-5-methyl-3-(5-piperazin-1-yl-3-pyridinyl)phenyl]phenyl]formamide is sourced from PubChem (CID 166166369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).