1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H27N7O — CID 138805952

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cnn(C)c3)nc2)C1
InChIInChI=1S/C21H27N7O/c1-14(29)28-8-7-20(23-9-15-3-4-15)18(13-28)21(22)26-17-5-6-19(24-11-17)16-10-25-27(2)12-16/h5-6,10-12,15,23H,3-4,7-9,13H2,1-2H3,(H2,22,26)
InChIKeyFUELDHFJOFMFOQ-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.98
Rot. Bonds6

About 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 138805952) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID138805952
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cnn(C)c3)nc2)C1
InChIInChI=1S/C21H27N7O/c1-14(29)28-8-7-20(23-9-15-3-4-15)18(13-28)21(22)26-17-5-6-19(24-11-17)16-10-25-27(2)12-16/h5-6,10-12,15,23H,3-4,7-9,13H2,1-2H3,(H2,22,26)
InChIKeyFUELDHFJOFMFOQ-UHFFFAOYSA-N
XLogP1.98
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 138805952) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2ccc(-c3cnn(C)c3)nc2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is FUELDHFJOFMFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14(29)28-8-7-20(23-9-15-3-4-15)18(13-28)21(22)26-17-5-6-19(24-11-17)16-10-25-27(2)12-16/h5-6,10-12,15,23H,3-4,7-9,13H2,1-2H3,(H2,22,26).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 393.50 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(cyclopropylmethylamino)-N'-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 138805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).