1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C27H28FN9O2 — CID 22346692

IUPAC1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2nc(-c3ccc(Nc4nc5ccccc5o4)c(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28FN9O2/c1-35(2)14-22(38)36-11-9-17(10-12-36)37-26-23(25(29)30-15-31-26)24(34-37)16-7-8-19(18(28)13-16)32-27-33-20-5-3-4-6-21(20)39-27/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,32,33)(H2,29,30,31)
InChIKeyHQVGQNYZZDUVKB-UHFFFAOYSA-N
MW529.58 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 22346692) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID22346692
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Name1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(n2nc(-c3ccc(Nc4nc5ccccc5o4)c(F)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28FN9O2/c1-35(2)14-22(38)36-11-9-17(10-12-36)37-26-23(25(29)30-15-31-26)24(34-37)16-7-8-19(18(28)13-16)32-27-33-20-5-3-4-6-21(20)39-27/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,32,33)(H2,29,30,31)
InChIKeyHQVGQNYZZDUVKB-UHFFFAOYSA-N
XLogP3.82
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 22346692) is 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(n2nc(-c3ccc(Nc4nc5ccccc5o4)c(F)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is HQVGQNYZZDUVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-35(2)14-22(38)36-11-9-17(10-12-36)37-26-23(25(29)30-15-31-26)24(34-37)16-7-8-19(18(28)13-16)32-27-33-20-5-3-4-6-21(20)39-27/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,32,33)(H2,29,30,31).
What are the key properties of 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 529.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 22346692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).