5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

C24H24F3N7O — CID 122520483

IUPAC5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(F)F)ccc2[nH]1
InChIInChI=1S/C24H24F3N7O/c1-14-11-16-17(31-14)4-5-18(21(16)25)35-24-20(22(26)27)23(29-13-30-24)32-19-6-3-15(12-28-19)34-9-7-33(2)8-10-34/h3-6,11-13,22,31H,7-10H2,1-2H3,(H,28,29,30,32)
InChIKeyKGTNLXPZTHHTLO-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.03
Rot. Bonds6

About 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 122520483) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID122520483
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(F)F)ccc2[nH]1
InChIInChI=1S/C24H24F3N7O/c1-14-11-16-17(31-14)4-5-18(21(16)25)35-24-20(22(26)27)23(29-13-30-24)32-19-6-3-15(12-28-19)34-9-7-33(2)8-10-34/h3-6,11-13,22,31H,7-10H2,1-2H3,(H,28,29,30,32)
InChIKeyKGTNLXPZTHHTLO-UHFFFAOYSA-N
XLogP5.03
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 122520483) is 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(F)F)ccc2[nH]1.
What is the InChIKey of 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is KGTNLXPZTHHTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-14-11-16-17(31-14)4-5-18(21(16)25)35-24-20(22(26)27)23(29-13-30-24)32-19-6-3-15(12-28-19)34-9-7-33(2)8-10-34/h3-6,11-13,22,31H,7-10H2,1-2H3,(H,28,29,30,32).
What are the key properties of 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 483.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 122520483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).