6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

C25H22F6N6O — CID 134575929

IUPAC6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C25H22F6N6O/c1-13-9-15-20(27)19(11-17(26)22(15)34-13)38-24-21(28)23(32-12-33-24)35-14-3-4-18(16(10-14)25(29,30)31)37-7-5-36(2)6-8-37/h3-4,9-12,34H,5-8H2,1-2H3,(H,32,33,35)
InChIKeyPCUGCZPBQILGQN-UHFFFAOYSA-N
MW536.48 g/mol
LogP5.99
Rot. Bonds5

About 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 134575929) has the molecular formula C25H22F6N6O and a molecular weight of 536.48 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID134575929
Molecular FormulaC25H22F6N6O
Molecular Weight536.48 g/mol
Exact Mass536.18
IUPAC Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C25H22F6N6O/c1-13-9-15-20(27)19(11-17(26)22(15)34-13)38-24-21(28)23(32-12-33-24)35-14-3-4-18(16(10-14)25(29,30)31)37-7-5-36(2)6-8-37/h3-4,9-12,34H,5-8H2,1-2H3,(H,32,33,35)
InChIKeyPCUGCZPBQILGQN-UHFFFAOYSA-N
XLogP5.99
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 134575929) is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3F)cc(F)c2[nH]1.
What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is PCUGCZPBQILGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6O/c1-13-9-15-20(27)19(11-17(26)22(15)34-13)38-24-21(28)23(32-12-33-24)35-14-3-4-18(16(10-14)25(29,30)31)37-7-5-36(2)6-8-37/h3-4,9-12,34H,5-8H2,1-2H3,(H,32,33,35).
What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 536.48 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 134575929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).