4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine

C27H30F2N6 — CID 129202798

IUPAC4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H30F2N6/c1-5-27(3)16(2)32-25-20(27)12-19(13-21(25)28)24-22(29)15-31-26(34-24)33-23-7-6-18(14-30-23)17-8-10-35(4)11-9-17/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,30,31,33,34)
InChIKeyWISHLJZJMNBRMX-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.14
Rot. Bonds5

About 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine

4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129202798) has the molecular formula C27H30F2N6 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID129202798
Molecular FormulaC27H30F2N6
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H30F2N6/c1-5-27(3)16(2)32-25-20(27)12-19(13-21(25)28)24-22(29)15-31-26(34-24)33-23-7-6-18(14-30-23)17-8-10-35(4)11-9-17/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,30,31,33,34)
InChIKeyWISHLJZJMNBRMX-UHFFFAOYSA-N
XLogP6.14
TPSA66.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (CID 129202798) is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is WISHLJZJMNBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6/c1-5-27(3)16(2)32-25-20(27)12-19(13-21(25)28)24-22(29)15-31-26(34-24)33-23-7-6-18(14-30-23)17-8-10-35(4)11-9-17/h6-7,12-15,17H,5,8-11H2,1-4H3,(H,30,31,33,34).
What are the key properties of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 476.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129202798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).