1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

C27H31FN6O2 — CID 157183979

IUPAC1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1
InChIInChI=1S/C27H31FN6O2/c1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32)
InChIKeyDDLNWTOTXJBSEQ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.03
Rot. Bonds10

About 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 157183979) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
PubChem CID157183979
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1
InChIInChI=1S/C27H31FN6O2/c1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32)
InChIKeyDDLNWTOTXJBSEQ-UHFFFAOYSA-N
XLogP4.03
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

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Vs-4718
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p-(18F)MPPF
CID 5352127
4-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218603
5-fluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218614
4,5-difluoro-2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218617
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
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CID 46844147
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 157183979) is 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1.
What is the InChIKey of 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The InChIKey is DDLNWTOTXJBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32).
What are the key properties of 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 490.58 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157183979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).