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

C28H27N5O3 — CID 162659758

IUPAC4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)ccc1C(=O)O
InChIInChI=1S/C28H27N5O3/c1-14-10-18(6-7-21(14)28(35)36)24-25(29)31-33-9-8-22(30-26(24)33)19-11-15(2)23-20(12-19)13-32(27(23)34)16(3)17-4-5-17/h6-12,16-17H,4-5,13H2,1-3H3,(H2,29,31)(H,35,36)/t16-/m0/s1
InChIKeyZDRCETALOQGAMM-INIZCTEOSA-N
MW481.56 g/mol
LogP4.71
Rot. Bonds5

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

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid (PubChem CID 162659758) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid
PubChem CID162659758
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid
SMILESCc1cc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)ccc1C(=O)O
InChIInChI=1S/C28H27N5O3/c1-14-10-18(6-7-21(14)28(35)36)24-25(29)31-33-9-8-22(30-26(24)33)19-11-15(2)23-20(12-19)13-32(27(23)34)16(3)17-4-5-17/h6-12,16-17H,4-5,13H2,1-3H3,(H2,29,31)(H,35,36)/t16-/m0/s1
InChIKeyZDRCETALOQGAMM-INIZCTEOSA-N
XLogP4.71
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid (CID 162659758) is 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid is Cc1cc(-c2c(N)nn3ccc(-c4cc(C)c5c(c4)CN([C@@H](C)C4CC4)C5=O)nc23)ccc1C(=O)O.
What is the InChIKey of 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid?
The InChIKey is ZDRCETALOQGAMM-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-14-10-18(6-7-21(14)28(35)36)24-25(29)31-33-9-8-22(30-26(24)33)19-11-15(2)23-20(12-19)13-32(27(23)34)16(3)17-4-5-17/h6-12,16-17H,4-5,13H2,1-3H3,(H2,29,31)(H,35,36)/t16-/m0/s1.
What are the key properties of 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid?
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid has a molecular weight of 481.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzoic acid is sourced from PubChem (CID 162659758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).