6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C29H26N8O — CID 53328634

IUPAC6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccccn2)nn1CCc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C29H26N8O/c38-29(28-25(33-22-17-30-19-31-18-22)12-11-23(34-28)21-9-10-21)35-27-16-26(24-8-4-5-14-32-24)36-37(27)15-13-20-6-2-1-3-7-20/h1-8,11-12,14,16-19,21,33H,9-10,13,15H2,(H,35,38)
InChIKeyHYYUXPCLEWIGTO-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.25
Rot. Bonds9

About 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 53328634) has the molecular formula C29H26N8O and a molecular weight of 502.58 g/mol. Its IUPAC name is 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID53328634
Molecular FormulaC29H26N8O
Molecular Weight502.58 g/mol
Exact Mass502.22
IUPAC Name6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccccn2)nn1CCc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C29H26N8O/c38-29(28-25(33-22-17-30-19-31-18-22)12-11-23(34-28)21-9-10-21)35-27-16-26(24-8-4-5-14-32-24)36-37(27)15-13-20-6-2-1-3-7-20/h1-8,11-12,14,16-19,21,33H,9-10,13,15H2,(H,35,38)
InChIKeyHYYUXPCLEWIGTO-UHFFFAOYSA-N
XLogP5.25
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 53328634) is 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is O=C(Nc1cc(-c2ccccn2)nn1CCc1ccccc1)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is HYYUXPCLEWIGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O/c38-29(28-25(33-22-17-30-19-31-18-22)12-11-23(34-28)21-9-10-21)35-27-16-26(24-8-4-5-14-32-24)36-37(27)15-13-20-6-2-1-3-7-20/h1-8,11-12,14,16-19,21,33H,9-10,13,15H2,(H,35,38).
What are the key properties of 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[1-(2-phenylethyl)-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 53328634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).