1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide

C23H22FN5O — CID 118141378

IUPAC1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCCc1cnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1ccccc1
InChIInChI=1S/C23H22FN5O/c1-3-16-13-27-23(28-22(16)26-12-15-7-5-4-6-8-15)29-14(2)9-18-19(21(25)30)10-17(24)11-20(18)29/h4-11,13H,3,12H2,1-2H3,(H2,25,30)(H,26,27,28)
InChIKeyXSUNZTBMWNHKEM-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.14
Rot. Bonds6

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

1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (PubChem CID 118141378) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
PubChem CID118141378
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCCc1cnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1ccccc1
InChIInChI=1S/C23H22FN5O/c1-3-16-13-27-23(28-22(16)26-12-15-7-5-4-6-8-15)29-14(2)9-18-19(21(25)30)10-17(24)11-20(18)29/h4-11,13H,3,12H2,1-2H3,(H2,25,30)(H,26,27,28)
InChIKeyXSUNZTBMWNHKEM-UHFFFAOYSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141236
1-[4-(benzylamino)-5-(2-methoxyethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141358
1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141367
1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141231
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755846
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141179
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (CID 118141378) is 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is CCc1cnc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc1NCc1ccccc1.
What is the InChIKey of 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The InChIKey is XSUNZTBMWNHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-3-16-13-27-23(28-22(16)26-12-15-7-5-4-6-8-15)29-14(2)9-18-19(21(25)30)10-17(24)11-20(18)29/h4-11,13H,3,12H2,1-2H3,(H2,25,30)(H,26,27,28).
What are the key properties of 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).