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

C21H17ClFN5O — CID 118141236

IUPAC1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(Cl)c(NCc2ccccc2)n1
InChIInChI=1S/C21H17ClFN5O/c1-12-7-15-16(19(24)29)8-14(23)9-18(15)28(12)21-26-11-17(22)20(27-21)25-10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyKFLCLPRATBHGJI-UHFFFAOYSA-N
MW409.85 g/mol
LogP4.23
Rot. Bonds5

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

1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (PubChem CID 118141236) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
PubChem CID118141236
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(Cl)c(NCc2ccccc2)n1
InChIInChI=1S/C21H17ClFN5O/c1-12-7-15-16(19(24)29)8-14(23)9-18(15)28(12)21-26-11-17(22)20(27-21)25-10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyKFLCLPRATBHGJI-UHFFFAOYSA-N
XLogP4.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 54.23
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-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141378
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
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141083
[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-(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-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide (CID 118141236) is 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cc(F)cc2n1-c1ncc(Cl)c(NCc2ccccc2)n1.
What is the InChIKey of 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
The InChIKey is KFLCLPRATBHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-12-7-15-16(19(24)29)8-14(23)9-18(15)28(12)21-26-11-17(22)20(27-21)25-10-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide?
1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).