2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid

C28H28N8O4 — CID 20817237

IUPAC2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)O
InChIInChI=1S/C28H28N8O4/c1-40-22-13-17(25-24-26(29)31-15-32-27(24)36(34-25)18-8-10-30-11-9-18)6-7-19(22)33-28(39)21-12-16-4-2-3-5-20(16)35(21)14-23(37)38/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,33,39)(H,37,38)(H2,29,31,32)
InChIKeyNDOQQVDKKITFJA-UHFFFAOYSA-N
MW540.58 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid

2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 20817237) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid
PubChem CID20817237
Molecular FormulaC28H28N8O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid
SMILESCOc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)O
InChIInChI=1S/C28H28N8O4/c1-40-22-13-17(25-24-26(29)31-15-32-27(24)36(34-25)18-8-10-30-11-9-18)6-7-19(22)33-28(39)21-12-16-4-2-3-5-20(16)35(21)14-23(37)38/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,33,39)(H,37,38)(H2,29,31,32)
InChIKeyNDOQQVDKKITFJA-UHFFFAOYSA-N
XLogP3.30
TPSA162.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid (CID 20817237) is 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid is COc1cc(-c2nn(C3CCNCC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)O.
What is the InChIKey of 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?
The InChIKey is NDOQQVDKKITFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-40-22-13-17(25-24-26(29)31-15-32-27(24)36(34-25)18-8-10-30-11-9-18)6-7-19(22)33-28(39)21-12-16-4-2-3-5-20(16)35(21)14-23(37)38/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,33,39)(H,37,38)(H2,29,31,32).
What are the key properties of 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?
2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 540.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 20817237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).