1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide

C19H22FN7O2 — CID 45497490

IUPAC1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(NCCO)c3cnn(-c4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C19H22FN7O2/c20-13-1-3-14(4-2-13)27-18-15(11-23-27)17(22-7-10-28)24-19(25-18)26-8-5-12(6-9-26)16(21)29/h1-4,11-12,28H,5-10H2,(H2,21,29)(H,22,24,25)
InChIKeyAVRBSSDQCJWKAO-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.06
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide

1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide (PubChem CID 45497490) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide
PubChem CID45497490
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(NCCO)c3cnn(-c4ccc(F)cc4)c3n2)CC1
InChIInChI=1S/C19H22FN7O2/c20-13-1-3-14(4-2-13)27-18-15(11-23-27)17(22-7-10-28)24-19(25-18)26-8-5-12(6-9-26)16(21)29/h1-4,11-12,28H,5-10H2,(H2,21,29)(H,22,24,25)
InChIKeyAVRBSSDQCJWKAO-UHFFFAOYSA-N
XLogP1.06
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide (CID 45497490) is 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(NCCO)c3cnn(-c4ccc(F)cc4)c3n2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide?
The InChIKey is AVRBSSDQCJWKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O2/c20-13-1-3-14(4-2-13)27-18-15(11-23-27)17(22-7-10-28)24-19(25-18)26-8-5-12(6-9-26)16(21)29/h1-4,11-12,28H,5-10H2,(H2,21,29)(H,22,24,25).
What are the key properties of 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide?
1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-4-(2-hydroxyethylamino)pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 45497490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).