4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide

C27H29F2N7O2 — CID 122520918

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C27H29F2N7O2/c1-16-13-18-20(32-16)6-8-22(24(18)29)38-26-23(27(37)34(2)3)25(30-15-31-26)33-17-5-7-21(19(28)14-17)36-11-9-35(4)10-12-36/h5-8,13-15,32H,9-12H2,1-4H3,(H,30,31,33)
InChIKeyBIPVFRVQLPBCBF-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.53
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 122520918) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide
PubChem CID122520918
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1
InChIInChI=1S/C27H29F2N7O2/c1-16-13-18-20(32-16)6-8-22(24(18)29)38-26-23(27(37)34(2)3)25(30-15-31-26)33-17-5-7-21(19(28)14-17)36-11-9-35(4)10-12-36/h5-8,13-15,32H,9-12H2,1-4H3,(H,30,31,33)
InChIKeyBIPVFRVQLPBCBF-UHFFFAOYSA-N
XLogP4.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide (CID 122520918) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)c3C(=O)N(C)C)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide?
The InChIKey is BIPVFRVQLPBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-16-13-18-20(32-16)6-8-22(24(18)29)38-26-23(27(37)34(2)3)25(30-15-31-26)33-17-5-7-21(19(28)14-17)36-11-9-35(4)10-12-36/h5-8,13-15,32H,9-12H2,1-4H3,(H,30,31,33).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 122520918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).