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

C24H25FN6O2 — CID 118141231

IUPAC1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1OC
InChIInChI=1S/C24H25FN6O2/c1-14-9-17-18(22(26)32)10-16(25)11-20(17)31(14)24-29-19(13-27-2)21(33-3)23(30-24)28-12-15-7-5-4-6-8-15/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyIKKHYNRQDBDEQC-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.31
Rot. Bonds8

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

1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (PubChem CID 118141231) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
PubChem CID118141231
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1OC
InChIInChI=1S/C24H25FN6O2/c1-14-9-17-18(22(26)32)10-16(25)11-20(17)31(14)24-29-19(13-27-2)21(33-3)23(30-24)28-12-15-7-5-4-6-8-15/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyIKKHYNRQDBDEQC-UHFFFAOYSA-N
XLogP3.31
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141367
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-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
1-[4-(benzylamino)-5-(2-methoxyethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141358
[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-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
CID 118152034
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
CID 122685176
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (CID 118141231) is 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is CNCc1nc(-n2c(C)cc3c(C(N)=O)cc(F)cc32)nc(NCc2ccccc2)c1OC.
What is the InChIKey of 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The InChIKey is IKKHYNRQDBDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14-9-17-18(22(26)32)10-16(25)11-20(17)31(14)24-29-19(13-27-2)21(33-3)23(30-24)28-12-15-7-5-4-6-8-15/h4-11,27H,12-13H2,1-3H3,(H2,26,32)(H,28,29,30).
What are the key properties of 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).