3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide

C32H25FN6O3 — CID 53235086

IUPAC3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccc(C(=O)NC3CC3)c2)c2c(N)ncnc21
InChIInChI=1S/C32H25FN6O3/c1-17(29-25(18-6-5-9-21(33)15-18)28(40)23-10-2-3-11-24(23)42-29)39-31-26(30(34)35-16-36-31)27(38-39)19-7-4-8-20(14-19)32(41)37-22-12-13-22/h2-11,14-17,22H,12-13H2,1H3,(H,37,41)(H2,34,35,36)
InChIKeySRPWHIILKXGVEP-UHFFFAOYSA-N
MW560.59 g/mol
LogP5.49
Rot. Bonds6

About 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide

3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide (PubChem CID 53235086) has the molecular formula C32H25FN6O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
PubChem CID53235086
Molecular FormulaC32H25FN6O3
Molecular Weight560.59 g/mol
Exact Mass560.20
IUPAC Name3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccc(C(=O)NC3CC3)c2)c2c(N)ncnc21
InChIInChI=1S/C32H25FN6O3/c1-17(29-25(18-6-5-9-21(33)15-18)28(40)23-10-2-3-11-24(23)42-29)39-31-26(30(34)35-16-36-31)27(38-39)19-7-4-8-20(14-19)32(41)37-22-12-13-22/h2-11,14-17,22H,12-13H2,1H3,(H,37,41)(H2,34,35,36)
InChIKeySRPWHIILKXGVEP-UHFFFAOYSA-N
XLogP5.49
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Umbralisib
CID 72950888
N-(4-(4-amino-1-(1-benzylpiperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817327
TGR-1202(Umbralisib)
CID 72950887
2-[1-[4-Amino-3-(4-methoxy-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
CID 146660831
N-[4-[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
CID 121471956
US10399989, Example 4
CID 126717886
US10399989, Example 54
CID 135356326
6-cyclopropyl-N-[2-(4-methylphenoxy)ethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9357716
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905229
6-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905230
6-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-4H-chromen-4-one
CID 24905234
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide
CID 71451980

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The IUPAC name of 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide (CID 53235086) is 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2cccc(C(=O)NC3CC3)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
The InChIKey is SRPWHIILKXGVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O3/c1-17(29-25(18-6-5-9-21(33)15-18)28(40)23-10-2-3-11-24(23)42-29)39-31-26(30(34)35-16-36-31)27(38-39)19-7-4-8-20(14-19)32(41)37-22-12-13-22/h2-11,14-17,22H,12-13H2,1H3,(H,37,41)(H2,34,35,36).
What are the key properties of 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide?
3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide has a molecular weight of 560.59 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 53235086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).