3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide

C21H23N11O — CID 118893891

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCn1ncc2c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(N)CC4)n3)ncnc21
InChIInChI=1S/C21H23N11O/c1-31-20-13(9-28-31)16(26-11-27-20)14-10-25-18(23)17(29-14)21(33)30-19-15(3-2-6-24-19)32-7-4-12(22)5-8-32/h2-3,6,9-12H,4-5,7-8,22H2,1H3,(H2,23,25)(H,24,30,33)
InChIKeyDFRRTVUTEGCPAR-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.98
Rot. Bonds4

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 118893891) has the molecular formula C21H23N11O and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID118893891
Molecular FormulaC21H23N11O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide
SMILESCn1ncc2c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(N)CC4)n3)ncnc21
InChIInChI=1S/C21H23N11O/c1-31-20-13(9-28-31)16(26-11-27-20)14-10-25-18(23)17(29-14)21(33)30-19-15(3-2-6-24-19)32-7-4-12(22)5-8-32/h2-3,6,9-12H,4-5,7-8,22H2,1H3,(H2,23,25)(H,24,30,33)
InChIKeyDFRRTVUTEGCPAR-UHFFFAOYSA-N
XLogP0.98
TPSA166.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide (CID 118893891) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide is Cn1ncc2c(-c3cnc(N)c(C(=O)Nc4ncccc4N4CCC(N)CC4)n3)ncnc21.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is DFRRTVUTEGCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N11O/c1-31-20-13(9-28-31)16(26-11-27-20)14-10-25-18(23)17(29-14)21(33)30-19-15(3-2-6-24-19)32-7-4-12(22)5-8-32/h2-3,6,9-12H,4-5,7-8,22H2,1H3,(H2,23,25)(H,24,30,33).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118893891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).