2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide

C23H22N6O2 — CID 155537286

IUPAC2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1
InChIInChI=1S/C23H22N6O2/c1-14-18(19-5-3-4-6-20(19)28-14)8-10-25-22(31)17-12-26-23(27-13-17)29-21-11-16(15(2)30)7-9-24-21/h3-7,9,11-13,28H,8,10H2,1-2H3,(H,25,31)(H,24,26,27,29)
InChIKeyNPRTZEHFVACFNC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.58
Rot. Bonds7

About 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide

2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (PubChem CID 155537286) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
PubChem CID155537286
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
SMILESCC(=O)c1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1
InChIInChI=1S/C23H22N6O2/c1-14-18(19-5-3-4-6-20(19)28-14)8-10-25-22(31)17-12-26-23(27-13-17)29-21-11-16(15(2)30)7-9-24-21/h3-7,9,11-13,28H,8,10H2,1-2H3,(H,25,31)(H,24,26,27,29)
InChIKeyNPRTZEHFVACFNC-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-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide (CID 155537286) is 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is CC(=O)c1ccnc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)c1.
What is the InChIKey of 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is NPRTZEHFVACFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-14-18(19-5-3-4-6-20(19)28-14)8-10-25-22(31)17-12-26-23(27-13-17)29-21-11-16(15(2)30)7-9-24-21/h3-7,9,11-13,28H,8,10H2,1-2H3,(H,25,31)(H,24,26,27,29).
What are the key properties of 2-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide?
2-[(4-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-[(4-acetyl-2-pyridinyl)amino]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 155537286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).