N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide

C31H38FN5O2S2 — CID 167218615

IUPACN-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-c2cc(F)cc(-c3cnc(SC)c(N4CCN(C(C)C)CC4)c3)c2O)ccc1N(C=O)/C=C\N(C)C
InChIInChI=1S/C31H38FN5O2S2/c1-21(2)35-11-13-36(14-12-35)28-15-23(19-33-31(28)41-6)26-18-24(32)17-25(30(26)39)22-7-8-27(29(16-22)40-5)37(20-38)10-9-34(3)4/h7-10,15-21,39H,11-14H2,1-6H3/b10-9-
InChIKeyWZXOXHAKBBTIEX-KTKRTIGZSA-N
MW595.81 g/mol
LogP6.23
Rot. Bonds10

About N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide

N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide (PubChem CID 167218615) has the molecular formula C31H38FN5O2S2 and a molecular weight of 595.81 g/mol. Its IUPAC name is N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide.

Molecular Properties

Compound NameN-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide
PubChem CID167218615
Molecular FormulaC31H38FN5O2S2
Molecular Weight595.81 g/mol
Exact Mass595.25
IUPAC NameN-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide
SMILESCSc1cc(-c2cc(F)cc(-c3cnc(SC)c(N4CCN(C(C)C)CC4)c3)c2O)ccc1N(C=O)/C=C\N(C)C
InChIInChI=1S/C31H38FN5O2S2/c1-21(2)35-11-13-36(14-12-35)28-15-23(19-33-31(28)41-6)26-18-24(32)17-25(30(26)39)22-7-8-27(29(16-22)40-5)37(20-38)10-9-34(3)4/h7-10,15-21,39H,11-14H2,1-6H3/b10-9-
InChIKeyWZXOXHAKBBTIEX-KTKRTIGZSA-N
XLogP6.23
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide?
The IUPAC name of N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide (CID 167218615) is N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide.
What is the SMILES notation for N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide?
The canonical SMILES for N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide is CSc1cc(-c2cc(F)cc(-c3cnc(SC)c(N4CCN(C(C)C)CC4)c3)c2O)ccc1N(C=O)/C=C\N(C)C.
What is the InChIKey of N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide?
The InChIKey is WZXOXHAKBBTIEX-KTKRTIGZSA-N. The full InChI is InChI=1S/C31H38FN5O2S2/c1-21(2)35-11-13-36(14-12-35)28-15-23(19-33-31(28)41-6)26-18-24(32)17-25(30(26)39)22-7-8-27(29(16-22)40-5)37(20-38)10-9-34(3)4/h7-10,15-21,39H,11-14H2,1-6H3/b10-9-.
What are the key properties of N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide?
N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide has a molecular weight of 595.81 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(dimethylamino)ethenyl]-N-[4-[5-fluoro-2-hydroxy-3-[6-methylsulfanyl-5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]phenyl]-2-methylsulfanylphenyl]formamide is sourced from PubChem (CID 167218615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).