1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide

C24H25FN6O — CID 118141367

IUPAC1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1C
InChIInChI=1S/C24H25FN6O/c1-14-9-18-19(22(26)32)10-17(25)11-21(18)31(14)24-29-20(13-27-3)15(2)23(30-24)28-12-16-7-5-4-6-8-16/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyGSJZJAHKXBWKIU-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.61
Rot. Bonds7

About 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide

1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (PubChem CID 118141367) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
PubChem CID118141367
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1C
InChIInChI=1S/C24H25FN6O/c1-14-9-18-19(22(26)32)10-17(25)11-21(18)31(14)24-29-20(13-27-3)15(2)23(30-24)28-12-16-7-5-4-6-8-16/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyGSJZJAHKXBWKIU-UHFFFAOYSA-N
XLogP3.61
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (CID 118141367) is 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is CNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1C.
What is the InChIKey of 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The InChIKey is GSJZJAHKXBWKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-14-9-18-19(22(26)32)10-17(25)11-21(18)31(14)24-29-20(13-27-3)15(2)23(30-24)28-12-16-7-5-4-6-8-16/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30).
What are the key properties of 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).