4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H28FN5O4 — CID 58522549

IUPAC4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C27H28FN5O4/c1-33-12-10-18(11-13-33)30-25(35)17-6-8-20(23(14-17)36-2)31-27-29-15-19(28)26(32-27)37-22-5-3-4-16-7-9-21(34)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyQJTDVBJXBLCBMX-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.11
Rot. Bonds7

About 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58522549) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58522549
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C27H28FN5O4/c1-33-12-10-18(11-13-33)30-25(35)17-6-8-20(23(14-17)36-2)31-27-29-15-19(28)26(32-27)37-22-5-3-4-16-7-9-21(34)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyQJTDVBJXBLCBMX-UHFFFAOYSA-N
XLogP4.11
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 58522549) is 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(Oc2cccc3c2C(=O)CC3)n1.
What is the InChIKey of 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is QJTDVBJXBLCBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-33-12-10-18(11-13-33)30-25(35)17-6-8-20(23(14-17)36-2)31-27-29-15-19(28)26(32-27)37-22-5-3-4-16-7-9-21(34)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,30,35)(H,29,31,32).
What are the key properties of 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 505.55 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58522549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).