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

C29H32FN7O3 — CID 150013311

IUPAC1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOCC4)CC3)c2)ncc1F
InChIInChI=1S/C29H32FN7O3/c1-39-22-5-6-26-23(16-22)24(27(31)38)18-37(26)28-25(30)17-32-29(34-28)33-19-3-2-4-21(15-19)36-11-9-35(10-12-36)20-7-13-40-14-8-20/h2-6,15-18,20H,7-14H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeyDDSWKYJBRFGUME-UHFFFAOYSA-N
MW545.62 g/mol
LogP3.71
Rot. Bonds7

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

1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 150013311) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID150013311
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOCC4)CC3)c2)ncc1F
InChIInChI=1S/C29H32FN7O3/c1-39-22-5-6-26-23(16-22)24(27(31)38)18-37(26)28-25(30)17-32-29(34-28)33-19-3-2-4-21(15-19)36-11-9-35(10-12-36)20-7-13-40-14-8-20/h2-6,15-18,20H,7-14H2,1H3,(H2,31,38)(H,32,33,34)
InChIKeyDDSWKYJBRFGUME-UHFFFAOYSA-N
XLogP3.71
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.71
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-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 150013311) is 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C4CCOCC4)CC3)c2)ncc1F.
What is the InChIKey of 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is DDSWKYJBRFGUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-39-22-5-6-26-23(16-22)24(27(31)38)18-37(26)28-25(30)17-32-29(34-28)33-19-3-2-4-21(15-19)36-11-9-35(10-12-36)20-7-13-40-14-8-20/h2-6,15-18,20H,7-14H2,1H3,(H2,31,38)(H,32,33,34).
What are the key properties of 1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[5-fluoro-2-[3-[4-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 3.71, 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-(oxan-4-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 150013311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).