ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate

C25H24N8O3 — CID 53328448

IUPACethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C25H24N8O3/c1-2-36-23(34)14-33-22(11-21(32-33)19-5-3-4-10-28-19)31-25(35)24-20(29-17-12-26-15-27-13-17)9-8-18(30-24)16-6-7-16/h3-5,8-13,15-16,29H,2,6-7,14H2,1H3,(H,31,35)
InChIKeyITXLIJUYMSCFNR-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.57
Rot. Bonds9

About ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate

ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate (PubChem CID 53328448) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate
PubChem CID53328448
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Nameethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C25H24N8O3/c1-2-36-23(34)14-33-22(11-21(32-33)19-5-3-4-10-28-19)31-25(35)24-20(29-17-12-26-15-27-13-17)9-8-18(30-24)16-6-7-16/h3-5,8-13,15-16,29H,2,6-7,14H2,1H3,(H,31,35)
InChIKeyITXLIJUYMSCFNR-UHFFFAOYSA-N
XLogP3.57
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate (CID 53328448) is ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate?
The InChIKey is ITXLIJUYMSCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-2-36-23(34)14-33-22(11-21(32-33)19-5-3-4-10-28-19)31-25(35)24-20(29-17-12-26-15-27-13-17)9-8-18(30-24)16-6-7-16/h3-5,8-13,15-16,29H,2,6-7,14H2,1H3,(H,31,35).
What are the key properties of ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate?
ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate has a molecular weight of 484.52 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]acetate is sourced from PubChem (CID 53328448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).