2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H29N7O2S — CID 155383758

IUPAC2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSNc1cc(-c2ccn3nc(N)c(C(=O)NC(C)C)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C24H29N7O2S/c1-12(2)26-23(32)20-21(25)28-31-8-7-17(27-22(20)31)15-9-16-11-30(13(3)14-5-6-14)24(33)19(16)18(10-15)29-34-4/h7-10,12-14,29H,5-6,11H2,1-4H3,(H2,25,28)(H,26,32)
InChIKeyPKHAZCLWRDHZJW-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.56
Rot. Bonds7

About 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383758) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155383758
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCSNc1cc(-c2ccn3nc(N)c(C(=O)NC(C)C)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C24H29N7O2S/c1-12(2)26-23(32)20-21(25)28-31-8-7-17(27-22(20)31)15-9-16-11-30(13(3)14-5-6-14)24(33)19(16)18(10-15)29-34-4/h7-10,12-14,29H,5-6,11H2,1-4H3,(H2,25,28)(H,26,32)
InChIKeyPKHAZCLWRDHZJW-UHFFFAOYSA-N
XLogP3.56
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383758) is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CSNc1cc(-c2ccn3nc(N)c(C(=O)NC(C)C)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PKHAZCLWRDHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-12(2)26-23(32)20-21(25)28-31-8-7-17(27-22(20)31)15-9-16-11-30(13(3)14-5-6-14)24(33)19(16)18(10-15)29-34-4/h7-10,12-14,29H,5-6,11H2,1-4H3,(H2,25,28)(H,26,32).
What are the key properties of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).