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

C28H27N5O3 — CID 162645240

IUPAC2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
SMILESCc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H27N5O3/c1-15-11-20(13-21-14-32(28(36)24(15)21)16(2)18-7-8-18)22-9-10-33-27(30-22)25(26(29)31-33)19-5-3-17(4-6-19)12-23(34)35/h3-6,9-11,13,16,18H,7-8,12,14H2,1-2H3,(H2,29,31)(H,34,35)/t16-/m0/s1
InChIKeyPKLZNHMQTKAYEP-INIZCTEOSA-N
MW481.56 g/mol
LogP4.34
Rot. Bonds6

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

2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid (PubChem CID 162645240) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
PubChem CID162645240
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
SMILESCc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C28H27N5O3/c1-15-11-20(13-21-14-32(28(36)24(15)21)16(2)18-7-8-18)22-9-10-33-27(30-22)25(26(29)31-33)19-5-3-17(4-6-19)12-23(34)35/h3-6,9-11,13,16,18H,7-8,12,14H2,1-2H3,(H2,29,31)(H,34,35)/t16-/m0/s1
InChIKeyPKLZNHMQTKAYEP-INIZCTEOSA-N
XLogP4.34
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid (CID 162645240) is 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid is Cc1cc(-c2ccn3nc(N)c(-c4ccc(CC(=O)O)cc4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
The InChIKey is PKLZNHMQTKAYEP-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-15-11-20(13-21-14-32(28(36)24(15)21)16(2)18-7-8-18)22-9-10-33-27(30-22)25(26(29)31-33)19-5-3-17(4-6-19)12-23(34)35/h3-6,9-11,13,16,18H,7-8,12,14H2,1-2H3,(H2,29,31)(H,34,35)/t16-/m0/s1.
What are the key properties of 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid?
2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid has a molecular weight of 481.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 162645240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).