5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one

C22H22N8O — CID 162644746

IUPAC5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2ccn3nc(N)c(-c4ncn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H22N8O/c1-11-7-14(8-15-9-29(22(31)17(11)15)12(2)13-3-4-13)16-5-6-30-21(26-16)18(19(23)28-30)20-24-10-25-27-20/h5-8,10,12-13H,3-4,9H2,1-2H3,(H2,23,28)(H,24,25,27)/t12-/m0/s1
InChIKeyMUOBADCHUJUBIR-LBPRGKRZSA-N
MW414.47 g/mol
LogP2.83
Rot. Bonds4

About 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one

5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (PubChem CID 162644746) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
PubChem CID162644746
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2ccn3nc(N)c(-c4ncn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H22N8O/c1-11-7-14(8-15-9-29(22(31)17(11)15)12(2)13-3-4-13)16-5-6-30-21(26-16)18(19(23)28-30)20-24-10-25-27-20/h5-8,10,12-13H,3-4,9H2,1-2H3,(H2,23,28)(H,24,25,27)/t12-/m0/s1
InChIKeyMUOBADCHUJUBIR-LBPRGKRZSA-N
XLogP2.83
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (CID 162644746) is 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is Cc1cc(-c2ccn3nc(N)c(-c4ncn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is MUOBADCHUJUBIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N8O/c1-11-7-14(8-15-9-29(22(31)17(11)15)12(2)13-3-4-13)16-5-6-30-21(26-16)18(19(23)28-30)20-24-10-25-27-20/h5-8,10,12-13H,3-4,9H2,1-2H3,(H2,23,28)(H,24,25,27)/t12-/m0/s1.
What are the key properties of 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 414.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 162644746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).