tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate

C28H30N6O2 — CID 118152039

IUPACtert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(CN(C)C(=O)OC(C)(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C28H30N6O2/c1-19-14-23-21(15-29)12-9-13-24(23)34(19)26-31-17-22(18-33(5)27(35)36-28(2,3)4)25(32-26)30-16-20-10-7-6-8-11-20/h6-14,17H,16,18H2,1-5H3,(H,30,31,32)
InChIKeyDIWCNIQQYORJAW-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate (PubChem CID 118152039) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
PubChem CID118152039
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Nametert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(CN(C)C(=O)OC(C)(C)C)c(NCc2ccccc2)n1
InChIInChI=1S/C28H30N6O2/c1-19-14-23-21(15-29)12-9-13-24(23)34(19)26-31-17-22(18-33(5)27(35)36-28(2,3)4)25(32-26)30-16-20-10-7-6-8-11-20/h6-14,17H,16,18H2,1-5H3,(H,30,31,32)
InChIKeyDIWCNIQQYORJAW-UHFFFAOYSA-N
XLogP5.58
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-(benzylamino)-5-propan-2-ylpyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141313
tert-butyl N-[[6-(benzylamino)-2-(4-carbamoyl-2-methylindol-1-yl)-5-methylpyrimidin-4-yl]methyl]-N-methylcarbamate
CID 118152034
1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 118141402
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
tert-butyl N-[(3-cyano-2-fluorophenyl)methyl]-N-methylcarbamate
CID 83410756
1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate
CID 176965692
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141179
1-[4-(benzylamino)-5-(2-methoxyethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141358
5-(azidomethyl)-N-benzyl-2-chloropyrimidin-4-amine;1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-2-methylindole-4-carbonitrile;N-benzyl-2-chloro-5-(chloromethyl)pyrimidin-4-amine;N-benzyl-2-chloro-5-ethylpyrimidin-4-amine;5-(chloromethyl)-1H-pyrimidine-2,4-dione;2,4-dichloro-5-(chloromethyl)pyrimidine;2-methyl-1H-indole-4-carbonitrile
CID 157332373
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2-methylindole-4-carbonitrile
CID 122685242

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate (CID 118152039) is tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate is Cc1cc2c(C#N)cccc2n1-c1ncc(CN(C)C(=O)OC(C)(C)C)c(NCc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate?
The InChIKey is DIWCNIQQYORJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-19-14-23-21(15-29)12-9-13-24(23)34(19)26-31-17-22(18-33(5)27(35)36-28(2,3)4)25(32-26)30-16-20-10-7-6-8-11-20/h6-14,17H,16,18H2,1-5H3,(H,30,31,32).
What are the key properties of tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate has a molecular weight of 482.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(benzylamino)-2-(4-cyano-2-methylindol-1-yl)pyrimidin-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 118152039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).