N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

C21H24N6O2 — CID 121338437

IUPACN-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H24N6O2/c1-3-10-27-13-17(16-4-9-23-19(16)21(27)29)20(28)25(2)15-6-11-26(12-7-15)18-5-8-22-14-24-18/h3-5,8-9,13-15,23H,1,6-7,10-12H2,2H3
InChIKeyHPNQBNLYZZQXKT-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.05
Rot. Bonds5

About N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide

N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 121338437) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID121338437
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESC=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C21H24N6O2/c1-3-10-27-13-17(16-4-9-23-19(16)21(27)29)20(28)25(2)15-6-11-26(12-7-15)18-5-8-22-14-24-18/h3-5,8-9,13-15,23H,1,6-7,10-12H2,2H3
InChIKeyHPNQBNLYZZQXKT-UHFFFAOYSA-N
XLogP2.05
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 121338437) is N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is C=CCn1cc(C(=O)N(C)C2CCN(c3ccncn3)CC2)c2cc[nH]c2c1=O.
What is the InChIKey of N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is HPNQBNLYZZQXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-10-27-13-17(16-4-9-23-19(16)21(27)29)20(28)25(2)15-6-11-26(12-7-15)18-5-8-22-14-24-18/h3-5,8-9,13-15,23H,1,6-7,10-12H2,2H3.
What are the key properties of N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-oxo-6-prop-2-enyl-N-(1-pyrimidin-4-ylpiperidin-4-yl)-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 121338437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).