2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155384133) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	155384133
Molecular Formula	C28H29N7O3S
Molecular Weight	543.65 g/mol
Exact Mass	543.21
IUPAC Name	2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	CSNc1cc(-c2ccn3nc(N)c(C(=O)Nc4ccc(CO)cc4)c3n2)cc2c1C(=O)N(C(C)C1CC1)C2
InChI	InChI=1S/C28H29N7O3S/c1-15(17-5-6-17)34-13-19-11-18(12-22(33-39-2)23(19)28(34)38)21-9-10-35-26(31-21)24(25(29)32-35)27(37)30-20-7-3-16(14-36)4-8-20/h3-4,7-12,15,17,33,36H,5-6,13-14H2,1-2H3,(H2,29,32)(H,30,37)
InChIKey	RANAPXRSAVJNHR-UHFFFAOYSA-N
XLogP	4.17
TPSA	137.88 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[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-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155384133) is 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[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-[4-(hydroxymethyl)phenyl]pyrazolo[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-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSNc1cc(-c2ccn3nc(N)c(C(=O)Nc4ccc(CO)cc4)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-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RANAPXRSAVJNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-15(17-5-6-17)34-13-19-11-18(12-22(33-39-2)23(19)28(34)38)21-9-10-35-26(31-21)24(25(29)32-35)27(37)30-20-7-3-16(14-36)4-8-20/h3-4,7-12,15,17,33,36H,5-6,13-14H2,1-2H3,(H2,29,32)(H,30,37).

What are the key properties of 2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-5-[2-(1-cyclopropylethyl)-7-(methylsulfanylamino)-1-oxo-3H-isoindol-5-yl]-N-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155384133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).