4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C27H31F2N7 — CID 129202497

IUPAC4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H31F2N7/c1-5-27(6-2)17(3)32-25-20(27)13-18(14-21(25)28)24-22(29)16-31-26(34-24)33-23-8-7-19(15-30-23)36-11-9-35(4)10-12-36/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,30,31,33,34)
InChIKeyZTEGEMFKBZMGOF-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.48
Rot. Bonds6

About 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine

4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 129202497) has the molecular formula C27H31F2N7 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID129202497
Molecular FormulaC27H31F2N7
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H31F2N7/c1-5-27(6-2)17(3)32-25-20(27)13-18(14-21(25)28)24-22(29)16-31-26(34-24)33-23-8-7-19(15-30-23)36-11-9-35(4)10-12-36/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,30,31,33,34)
InChIKeyZTEGEMFKBZMGOF-UHFFFAOYSA-N
XLogP5.48
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 129202497) is 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ZTEGEMFKBZMGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7/c1-5-27(6-2)17(3)32-25-20(27)13-18(14-21(25)28)24-22(29)16-31-26(34-24)33-23-8-7-19(15-30-23)36-11-9-35(4)10-12-36/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,30,31,33,34).
What are the key properties of 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 129202497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).