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

C25H26FN7O2 — CID 139408477

IUPAC1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIInChI=1S/C25H26FN7O2/c1-31-8-10-32(11-9-31)17-5-3-4-16(12-17)29-25-28-14-21(26)24(30-25)33-15-20(23(27)34)19-13-18(35-2)6-7-22(19)33/h3-7,12-15H,8-11H2,1-2H3,(H2,27,34)(H,28,29,30)
InChIKeyKFJFWFMCCUSKSI-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.16
Rot. Bonds6

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

1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 139408477) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID139408477
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F
InChIInChI=1S/C25H26FN7O2/c1-31-8-10-32(11-9-31)17-5-3-4-16(12-17)29-25-28-14-21(26)24(30-25)33-15-20(23(27)34)19-13-18(35-2)6-7-22(19)33/h3-7,12-15H,8-11H2,1-2H3,(H2,27,34)(H,28,29,30)
InChIKeyKFJFWFMCCUSKSI-UHFFFAOYSA-N
XLogP3.16
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 139408477) is 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1F.
What is the InChIKey of 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is KFJFWFMCCUSKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-31-8-10-32(11-9-31)17-5-3-4-16(12-17)29-25-28-14-21(26)24(30-25)33-15-20(23(27)34)19-13-18(35-2)6-7-22(19)33/h3-7,12-15H,8-11H2,1-2H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 139408477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).