5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

About 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 122520682) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name	5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
PubChem CID	122520682
Molecular Formula	C26H26F4N6O
Molecular Weight	514.53 g/mol
Exact Mass	514.21
IUPAC Name	5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILES	CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(F)F)cc2)CC1
InChI	InChI=1S/C26H26F4N6O/c1-3-35-8-10-36(11-9-35)17-6-4-16(5-7-17)34-25-21(24(29)30)26(32-14-31-25)37-20-13-19(27)23-18(22(20)28)12-15(2)33-23/h4-7,12-14,24,33H,3,8-11H2,1-2H3,(H,31,32,34)
InChIKey	SSVRKXFLFKCAGE-UHFFFAOYSA-N
XLogP	6.16
TPSA	69.31 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?

The IUPAC name of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 122520682) is 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

What is the SMILES notation for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?

The canonical SMILES for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5[nH]c(C)cc5c4F)c3C(F)F)cc2)CC1.

What is the InChIKey of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?

The InChIKey is SSVRKXFLFKCAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-3-35-8-10-36(11-9-35)17-6-4-16(5-7-17)34-25-21(24(29)30)26(32-14-31-25)37-20-13-19(27)23-18(22(20)28)12-15(2)33-23/h4-7,12-14,24,33H,3,8-11H2,1-2H3,(H,31,32,34).

What are the key properties of 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?

5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 514.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 122520682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).