N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

C21H20N6O — CID 155128769

IUPACN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccccn2)nc1
InChIInChI=1S/C21H20N6O/c1-14-16(17-6-2-3-7-18(17)26-14)9-11-23-20(28)15-12-24-21(25-13-15)27-19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11H2,1H3,(H,23,28)(H,22,24,25,27)
InChIKeyGQLVLHWCRIYMBF-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.38
Rot. Bonds6

About N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 155128769) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
PubChem CID155128769
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccccn2)nc1
InChIInChI=1S/C21H20N6O/c1-14-16(17-6-2-3-7-18(17)26-14)9-11-23-20(28)15-12-24-21(25-13-15)27-19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11H2,1H3,(H,23,28)(H,22,24,25,27)
InChIKeyGQLVLHWCRIYMBF-UHFFFAOYSA-N
XLogP3.38
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (CID 155128769) is N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccccn2)nc1.
What is the InChIKey of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is GQLVLHWCRIYMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-16(17-6-2-3-7-18(17)26-14)9-11-23-20(28)15-12-24-21(25-13-15)27-19-8-4-5-10-22-19/h2-8,10,12-13,26H,9,11H2,1H3,(H,23,28)(H,22,24,25,27).
What are the key properties of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155128769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).