2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide

C23H22N6O2 — CID 155532022

IUPAC2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1
InChIInChI=1S/C23H22N6O2/c1-14-17(18-6-3-4-7-20(18)27-14)10-11-24-22(31)16-12-25-23(26-13-16)29-21-9-5-8-19(28-21)15(2)30/h3-9,12-13,27H,10-11H2,1-2H3,(H,24,31)(H,25,26,28,29)
InChIKeySCKZBHFDQXRZPP-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.58
Rot. Bonds7

About 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide

2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 155532022) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID155532022
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(=O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1
InChIInChI=1S/C23H22N6O2/c1-14-17(18-6-3-4-7-20(18)27-14)10-11-24-22(31)16-12-25-23(26-13-16)29-21-9-5-8-19(28-21)15(2)30/h3-9,12-13,27H,10-11H2,1-2H3,(H,24,31)(H,25,26,28,29)
InChIKeySCKZBHFDQXRZPP-UHFFFAOYSA-N
XLogP3.58
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (CID 155532022) is 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is CC(=O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1.
What is the InChIKey of 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is SCKZBHFDQXRZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-17(18-6-3-4-7-20(18)27-14)10-11-24-22(31)16-12-25-23(26-13-16)29-21-9-5-8-19(28-21)15(2)30/h3-9,12-13,27H,10-11H2,1-2H3,(H,24,31)(H,25,26,28,29).
What are the key properties of 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155532022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).