5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

C26H29F2N7O — CID 145145303

IUPAC5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4C)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H29F2N7O/c1-4-34-9-11-35(12-10-34)18-5-8-22(29-14-18)33-25-23(24(27)28)26(31-15-30-25)36-21-7-6-20-19(17(21)3)13-16(2)32-20/h5-8,13-15,24,32H,4,9-12H2,1-3H3,(H,29,30,31,33)
InChIKeyXBKREHZDMIBISF-UHFFFAOYSA-N
MW493.56 g/mol
LogP5.59
Rot. Bonds7

About 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine

5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 145145303) has the molecular formula C26H29F2N7O and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID145145303
Molecular FormulaC26H29F2N7O
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4C)c3C(F)F)nc2)CC1
InChIInChI=1S/C26H29F2N7O/c1-4-34-9-11-35(12-10-34)18-5-8-22(29-14-18)33-25-23(24(27)28)26(31-15-30-25)36-21-7-6-20-19(17(21)3)13-16(2)32-20/h5-8,13-15,24,32H,4,9-12H2,1-3H3,(H,29,30,31,33)
InChIKeyXBKREHZDMIBISF-UHFFFAOYSA-N
XLogP5.59
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine (CID 145145303) is 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4C)c3C(F)F)nc2)CC1.
What is the InChIKey of 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is XBKREHZDMIBISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O/c1-4-34-9-11-35(12-10-34)18-5-8-22(29-14-18)33-25-23(24(27)28)26(31-15-30-25)36-21-7-6-20-19(17(21)3)13-16(2)32-20/h5-8,13-15,24,32H,4,9-12H2,1-3H3,(H,29,30,31,33).
What are the key properties of 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine?
5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 493.56 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 145145303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).