5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C20H24BrClN6OS — CID 16904509

IUPAC5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C20H24BrClN6OS/c1-11(2)25-17-15-10-24-28(18(15)27-20(26-17)30-12(3)4)8-7-23-19(29)14-9-13(21)5-6-16(14)22/h5-6,9-12H,7-8H2,1-4H3,(H,23,29)(H,25,26,27)
InChIKeyFQLQJJBYHBZODD-UHFFFAOYSA-N
MW511.88 g/mol
LogP4.99
Rot. Bonds8

About 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904509) has the molecular formula C20H24BrClN6OS and a molecular weight of 511.88 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16904509
Molecular FormulaC20H24BrClN6OS
Molecular Weight511.88 g/mol
Exact Mass510.06
IUPAC Name5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C20H24BrClN6OS/c1-11(2)25-17-15-10-24-28(18(15)27-20(26-17)30-12(3)4)8-7-23-19(29)14-9-13(21)5-6-16(14)22/h5-6,9-12H,7-8H2,1-4H3,(H,23,29)(H,25,26,27)
InChIKeyFQLQJJBYHBZODD-UHFFFAOYSA-N
XLogP4.99
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.88
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904501
3-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904498
3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904474
2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904586
4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900969
N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 16904524
2,5-dichloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904804
5-bromo-2-chloro-N-[2-[4-(propylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16903187
3-methoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904480
2-ethoxy-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904466
2,5-dichloro-N-[2-[4-(2-methylpropylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16901121
4-chloro-N-[2-[4-(2-methylpropylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 16904668

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904509) is 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is FQLQJJBYHBZODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClN6OS/c1-11(2)25-17-15-10-24-28(18(15)27-20(26-17)30-12(3)4)8-7-23-19(29)14-9-13(21)5-6-16(14)22/h5-6,9-12H,7-8H2,1-4H3,(H,23,29)(H,25,26,27).
What are the key properties of 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 511.88 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).