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

C26H28FN7O2 — CID 156666486

IUPAC1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(CN3CCN(C)CC3)c2)ncc1F
InChIInChI=1S/C26H28FN7O2/c1-32-8-10-33(11-9-32)15-17-4-3-5-18(12-17)30-26-29-14-22(27)25(31-26)34-16-21(24(28)35)20-13-19(36-2)6-7-23(20)34/h3-7,12-14,16H,8-11,15H2,1-2H3,(H2,28,35)(H,29,30,31)
InChIKeyDRMBRKRAHJOFFR-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.16
Rot. Bonds7

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

1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 156666486) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID156666486
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(CN3CCN(C)CC3)c2)ncc1F
InChIInChI=1S/C26H28FN7O2/c1-32-8-10-33(11-9-32)15-17-4-3-5-18(12-17)30-26-29-14-22(27)25(31-26)34-16-21(24(28)35)20-13-19(36-2)6-7-23(20)34/h3-7,12-14,16H,8-11,15H2,1-2H3,(H2,28,35)(H,29,30,31)
InChIKeyDRMBRKRAHJOFFR-UHFFFAOYSA-N
XLogP3.16
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
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)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 156666486) is 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(CN3CCN(C)CC3)c2)ncc1F.
What is the InChIKey of 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is DRMBRKRAHJOFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-32-8-10-33(11-9-32)15-17-4-3-5-18(12-17)30-26-29-14-22(27)25(31-26)34-16-21(24(28)35)20-13-19(36-2)6-7-23(20)34/h3-7,12-14,16H,8-11,15H2,1-2H3,(H2,28,35)(H,29,30,31).
What are the key properties of 1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[5-fluoro-2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.16, 7 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)methyl]anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 156666486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).