ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate

C18H21N7O2 — CID 45486148

IUPACethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C18H21N7O2/c1-2-27-18(26)12-5-3-7-24(10-12)14-9-13(21-11-22-14)15-16(19)23-25-8-4-6-20-17(15)25/h4,6,8-9,11-12H,2-3,5,7,10H2,1H3,(H2,19,23)
InChIKeyQGOAHVCCBKWAON-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.55
Rot. Bonds4

About ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 45486148) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID45486148
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Nameethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIInChI=1S/C18H21N7O2/c1-2-27-18(26)12-5-3-7-24(10-12)14-9-13(21-11-22-14)15-16(19)23-25-8-4-6-20-17(15)25/h4,6,8-9,11-12H,2-3,5,7,10H2,1H3,(H2,19,23)
InChIKeyQGOAHVCCBKWAON-UHFFFAOYSA-N
XLogP1.55
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate (CID 45486148) is ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1.
What is the InChIKey of ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is QGOAHVCCBKWAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-27-18(26)12-5-3-7-24(10-12)14-9-13(21-11-22-14)15-16(19)23-25-8-4-6-20-17(15)25/h4,6,8-9,11-12H,2-3,5,7,10H2,1H3,(H2,19,23).
What are the key properties of ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 45486148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).