(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid

C33H26ClF2N7O6 — CID 167221315

IUPAC(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(-c2nn([C@@H](C)c3nc4cc(OC(=O)[C@H](C)CC(=O)O)cc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F
InChIInChI=1S/C33H26ClF2N7O6/c1-15(11-23(44)45)33(47)49-18-12-20(34)24-21(13-18)40-30(42(32(24)46)17-7-5-4-6-8-17)16(2)43-31-25(29(37)38-14-39-31)28(41-43)19-9-10-22(48-3)27(36)26(19)35/h4-10,12-16H,11H2,1-3H3,(H,44,45)(H2,37,38,39)/t15-,16+/m1/s1
InChIKeyQUIPCBAPRWZIDQ-CVEARBPZSA-N
MW690.06 g/mol
LogP5.34
Rot. Bonds9

About (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid

(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid (PubChem CID 167221315) has the molecular formula C33H26ClF2N7O6 and a molecular weight of 690.06 g/mol. Its IUPAC name is (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid
PubChem CID167221315
Molecular FormulaC33H26ClF2N7O6
Molecular Weight690.06 g/mol
Exact Mass689.16
IUPAC Name(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid
SMILESCOc1ccc(-c2nn([C@@H](C)c3nc4cc(OC(=O)[C@H](C)CC(=O)O)cc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F
InChIInChI=1S/C33H26ClF2N7O6/c1-15(11-23(44)45)33(47)49-18-12-20(34)24-21(13-18)40-30(42(32(24)46)17-7-5-4-6-8-17)16(2)43-31-25(29(37)38-14-39-31)28(41-43)19-9-10-22(48-3)27(36)26(19)35/h4-10,12-16H,11H2,1-3H3,(H,44,45)(H2,37,38,39)/t15-,16+/m1/s1
InChIKeyQUIPCBAPRWZIDQ-CVEARBPZSA-N
XLogP5.34
TPSA177.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.06
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid (CID 167221315) is (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid is COc1ccc(-c2nn([C@@H](C)c3nc4cc(OC(=O)[C@H](C)CC(=O)O)cc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.
What is the InChIKey of (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid?
The InChIKey is QUIPCBAPRWZIDQ-CVEARBPZSA-N. The full InChI is InChI=1S/C33H26ClF2N7O6/c1-15(11-23(44)45)33(47)49-18-12-20(34)24-21(13-18)40-30(42(32(24)46)17-7-5-4-6-8-17)16(2)43-31-25(29(37)38-14-39-31)28(41-43)19-9-10-22(48-3)27(36)26(19)35/h4-10,12-16H,11H2,1-3H3,(H,44,45)(H2,37,38,39)/t15-,16+/m1/s1.
What are the key properties of (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid?
(3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid has a molecular weight of 690.06 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-4-oxo-3-phenylquinazolin-7-yl]oxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 167221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).