1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C19H19F3N8O2 — CID 135373123

IUPAC1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8.C2HF3O2/c18-15-13-14(11-7-10-1-6-20-16(10)21-8-11)24-25(17(13)23-9-22-15)12-2-4-19-5-3-12;3-2(4,5)1(6)7/h1,6-9,12,19H,2-5H2,(H,20,21)(H2,18,22,23);(H,6,7)
InChIKeyDHEKQIFGZGDWQN-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.51
Rot. Bonds2

About 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 135373123) has the molecular formula C19H19F3N8O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID135373123
Molecular FormulaC19H19F3N8O2
Molecular Weight448.41 g/mol
Exact Mass448.16
IUPAC Name1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8.C2HF3O2/c18-15-13-14(11-7-10-1-6-20-16(10)21-8-11)24-25(17(13)23-9-22-15)12-2-4-19-5-3-12;3-2(4,5)1(6)7/h1,6-9,12,19H,2-5H2,(H,20,21)(H2,18,22,23);(H,6,7)
InChIKeyDHEKQIFGZGDWQN-UHFFFAOYSA-N
XLogP2.51
TPSA147.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 135373123) is 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DHEKQIFGZGDWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8.C2HF3O2/c18-15-13-14(11-7-10-1-6-20-16(10)21-8-11)24-25(17(13)23-9-22-15)12-2-4-19-5-3-12;3-2(4,5)1(6)7/h1,6-9,12,19H,2-5H2,(H,20,21)(H2,18,22,23);(H,6,7).
What are the key properties of 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 448.41 g/mol, XLogP of 2.51, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135373123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).