N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide

C21H20N6O — CID 155135094

IUPACN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccncc2)nc1
InChIInChI=1S/C21H20N6O/c1-14-17(18-4-2-3-5-19(18)26-14)8-11-23-20(28)15-12-24-21(25-13-15)27-16-6-9-22-10-7-16/h2-7,9-10,12-13,26H,8,11H2,1H3,(H,23,28)(H,22,24,25,27)
InChIKeyKASMEJMLMAZCPN-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.38
Rot. Bonds6

About N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide

N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 155135094) 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-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide
PubChem CID155135094
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC NameN-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccncc2)nc1
InChIInChI=1S/C21H20N6O/c1-14-17(18-4-2-3-5-19(18)26-14)8-11-23-20(28)15-12-24-21(25-13-15)27-16-6-9-22-10-7-16/h2-7,9-10,12-13,26H,8,11H2,1H3,(H,23,28)(H,22,24,25,27)
InChIKeyKASMEJMLMAZCPN-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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Related Compounds

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2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
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CID 5288607
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
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6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-c)pyridin-3-yl)-
CID 466848
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-2-(1H-indol-3-yl)-5-methyl-
CID 466843

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide (CID 155135094) is N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)c1cnc(Nc2ccncc2)nc1.
What is the InChIKey of N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is KASMEJMLMAZCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-14-17(18-4-2-3-5-19(18)26-14)8-11-23-20(28)15-12-24-21(25-13-15)27-16-6-9-22-10-7-16/h2-7,9-10,12-13,26H,8,11H2,1H3,(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-4-ylamino)pyrimidine-5-carboxamide?
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-(pyridin-4-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-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 155135094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).