1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide

C25H28FN7O2 — CID 139408174

IUPAC1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C25H28FN7O2/c1-31(2)11-12-32(3)21-10-9-16(13-22(21)35-4)29-25-28-14-19(26)24(30-25)33-15-18(23(27)34)17-7-5-6-8-20(17)33/h5-10,13-15H,11-12H2,1-4H3,(H2,27,34)(H,28,29,30)
InChIKeyJGOKAJLRXWCWBL-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.41
Rot. Bonds9

About 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide (PubChem CID 139408174) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide
PubChem CID139408174
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide
SMILESCOc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN(C)C
InChIInChI=1S/C25H28FN7O2/c1-31(2)11-12-32(3)21-10-9-16(13-22(21)35-4)29-25-28-14-19(26)24(30-25)33-15-18(23(27)34)17-7-5-6-8-20(17)33/h5-10,13-15H,11-12H2,1-4H3,(H2,27,34)(H,28,29,30)
InChIKeyJGOKAJLRXWCWBL-UHFFFAOYSA-N
XLogP3.41
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide (CID 139408174) is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide is COc1cc(Nc2ncc(F)c(-n3cc(C(N)=O)c4ccccc43)n2)ccc1N(C)CCN(C)C.
What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is JGOKAJLRXWCWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-31(2)11-12-32(3)21-10-9-16(13-22(21)35-4)29-25-28-14-19(26)24(30-25)33-15-18(23(27)34)17-7-5-6-8-20(17)33/h5-10,13-15H,11-12H2,1-4H3,(H2,27,34)(H,28,29,30).
What are the key properties of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide?
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methoxyanilino]-5-fluoropyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 139408174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).