tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate

C29H34N6O3 — CID 118152034

IUPACtert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)nc(-n2c(C)cc3c(C(N)=O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C29H34N6O3/c1-18-15-22-21(25(30)36)13-10-14-24(22)35(18)27-32-23(17-34(6)28(37)38-29(3,4)5)19(2)26(33-27)31-16-20-11-8-7-9-12-20/h7-15H,16-17H2,1-6H3,(H2,30,36)(H,31,32,33)
InChIKeyQAEWYBNDBSVBAU-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate (PubChem CID 118152034) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
PubChem CID118152034
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Nametert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)nc(-n2c(C)cc3c(C(N)=O)cccc32)nc1NCc1ccccc1
InChIInChI=1S/C29H34N6O3/c1-18-15-22-21(25(30)36)13-10-14-24(22)35(18)27-32-23(17-34(6)28(37)38-29(3,4)5)19(2)26(33-27)31-16-20-11-8-7-9-12-20/h7-15H,16-17H2,1-6H3,(H2,30,36)(H,31,32,33)
InChIKeyQAEWYBNDBSVBAU-UHFFFAOYSA-N
XLogP5.12
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
CID 118152039
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
1-[4-(benzylamino)-5-methyl-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141367
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
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)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141179
1-[4-(benzylamino)-5-methoxy-6-(methylaminomethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141231
1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
CID 130423820

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate (CID 118152034) is tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate is Cc1c(CN(C)C(=O)OC(C)(C)C)nc(-n2c(C)cc3c(C(N)=O)cccc32)nc1NCc1ccccc1.
What is the InChIKey of tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is QAEWYBNDBSVBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-18-15-22-21(25(30)36)13-10-14-24(22)35(18)27-32-23(17-34(6)28(37)38-29(3,4)5)19(2)26(33-27)31-16-20-11-8-7-9-12-20/h7-15H,16-17H2,1-6H3,(H2,30,36)(H,31,32,33).
What are the key properties of tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 514.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).