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

C22H21FN6O — CID 118141106

IUPAC1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(CN)c(NCc2ccccc2)n1
InChIInChI=1S/C22H21FN6O/c1-13-7-17-18(20(25)30)8-16(23)9-19(17)29(13)22-27-12-15(10-24)21(28-22)26-11-14-5-3-2-4-6-14/h2-9,12H,10-11,24H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyONCCAUKYTAJWSF-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.04
Rot. Bonds6

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

1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (PubChem CID 118141106) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
PubChem CID118141106
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(CN)c(NCc2ccccc2)n1
InChIInChI=1S/C22H21FN6O/c1-13-7-17-18(20(25)30)8-16(23)9-19(17)29(13)22-27-12-15(10-24)21(28-22)26-11-14-5-3-2-4-6-14/h2-9,12H,10-11,24H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyONCCAUKYTAJWSF-UHFFFAOYSA-N
XLogP3.04
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141378
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
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824
[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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The IUPAC name of 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (CID 118141106) is 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(CN)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The InChIKey is ONCCAUKYTAJWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-13-7-17-18(20(25)30)8-16(23)9-19(17)29(13)22-27-12-15(10-24)21(28-22)26-11-14-5-3-2-4-6-14/h2-9,12H,10-11,24H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).