6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

C26H28F3N7O — CID 122520725

IUPAC6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c2n1C(C)C
InChIInChI=1S/C26H28F3N7O/c1-15(2)36-16(3)11-18-22(28)20(12-19(27)24(18)36)37-26-23(29)25(31-14-32-26)33-21-6-5-17(13-30-21)35-9-7-34(4)8-10-35/h5-6,11-15H,7-10H2,1-4H3,(H,30,31,32,33)
InChIKeyXWLNDGCEJWQGCJ-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.42
Rot. Bonds6

About 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 122520725) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID122520725
Molecular FormulaC26H28F3N7O
Molecular Weight511.55 g/mol
Exact Mass511.23
IUPAC Name6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c2n1C(C)C
InChIInChI=1S/C26H28F3N7O/c1-15(2)36-16(3)11-18-22(28)20(12-19(27)24(18)36)37-26-23(29)25(31-14-32-26)33-21-6-5-17(13-30-21)35-9-7-34(4)8-10-35/h5-6,11-15H,7-10H2,1-4H3,(H,30,31,32,33)
InChIKeyXWLNDGCEJWQGCJ-UHFFFAOYSA-N
XLogP5.42
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

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6-(1H-indol-5-yloxy)-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646047
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
5-[(1E)-(methoxyimino)methyl]-6-[(3-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646050
6-[(4-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646051

Frequently Asked Questions

What is the IUPAC name of 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 122520725) is 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c2n1C(C)C.
What is the InChIKey of 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is XWLNDGCEJWQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O/c1-15(2)36-16(3)11-18-22(28)20(12-19(27)24(18)36)37-26-23(29)25(31-14-32-26)33-21-6-5-17(13-30-21)35-9-7-34(4)8-10-35/h5-6,11-15H,7-10H2,1-4H3,(H,30,31,32,33).
What are the key properties of 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 511.55 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 122520725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).