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

C25H27N7O2 — CID 162675579

IUPAC5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2ccn3nc(N)c(-c4cnn(CCO)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H27N7O2/c1-14-9-17(10-18-13-31(25(34)21(14)18)15(2)16-3-4-16)20-5-6-32-24(28-20)22(23(26)29-32)19-11-27-30(12-19)7-8-33/h5-6,9-12,15-16,33H,3-4,7-8,13H2,1-2H3,(H2,26,29)/t15-/m0/s1
InChIKeyXTPXGMRSFGXFCT-HNNXBMFYSA-N
MW457.54 g/mol
LogP2.90
Rot. Bonds6

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

5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (PubChem CID 162675579) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-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-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
PubChem CID162675579
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
SMILESCc1cc(-c2ccn3nc(N)c(-c4cnn(CCO)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C25H27N7O2/c1-14-9-17(10-18-13-31(25(34)21(14)18)15(2)16-3-4-16)20-5-6-32-24(28-20)22(23(26)29-32)19-11-27-30(12-19)7-8-33/h5-6,9-12,15-16,33H,3-4,7-8,13H2,1-2H3,(H2,26,29)/t15-/m0/s1
InChIKeyXTPXGMRSFGXFCT-HNNXBMFYSA-N
XLogP2.90
TPSA114.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-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-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one (CID 162675579) is 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-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-[1-(2-hydroxyethyl)pyrazol-4-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-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is Cc1cc(-c2ccn3nc(N)c(-c4cnn(CCO)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
The InChIKey is XTPXGMRSFGXFCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-14-9-17(10-18-13-31(25(34)21(14)18)15(2)16-3-4-16)20-5-6-32-24(28-20)22(23(26)29-32)19-11-27-30(12-19)7-8-33/h5-6,9-12,15-16,33H,3-4,7-8,13H2,1-2H3,(H2,26,29)/t15-/m0/s1.
What are the key properties of 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one?
5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one has a molecular weight of 457.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 162675579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).