1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide

C28H30FN7O3 — CID 139408530

IUPAC1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOC4)CC3)c2)ncc1F
InChIInChI=1S/C28H30FN7O3/c1-38-21-5-6-25-22(14-21)23(26(30)37)16-36(25)27-24(29)15-31-28(33-27)32-18-3-2-4-19(13-18)34-8-10-35(11-9-34)20-7-12-39-17-20/h2-6,13-16,20H,7-12,17H2,1H3,(H2,30,37)(H,31,32,33)
InChIKeyGEFHTOUODWALPX-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.32
Rot. Bonds7

About 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide

1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 139408530) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID139408530
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC Name1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOC4)CC3)c2)ncc1F
InChIInChI=1S/C28H30FN7O3/c1-38-21-5-6-25-22(14-21)23(26(30)37)16-36(25)27-24(29)15-31-28(33-27)32-18-3-2-4-19(13-18)34-8-10-35(11-9-34)20-7-12-39-17-20/h2-6,13-16,20H,7-12,17H2,1H3,(H2,30,37)(H,31,32,33)
InChIKeyGEFHTOUODWALPX-UHFFFAOYSA-N
XLogP3.32
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 139408530) is 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOC4)CC3)c2)ncc1F.
What is the InChIKey of 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is GEFHTOUODWALPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-38-21-5-6-25-22(14-21)23(26(30)37)16-36(25)27-24(29)15-31-28(33-27)32-18-3-2-4-19(13-18)34-8-10-35(11-9-34)20-7-12-39-17-20/h2-6,13-16,20H,7-12,17H2,1H3,(H2,30,37)(H,31,32,33).
What are the key properties of 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-[4-(oxolan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 139408530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).