ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate

C21H28N8O3 — CID 24821690

IUPACethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C21H28N8O3/c1-3-32-19(30)6-7-23-21(31)16-5-4-13(9-24-16)17-8-18(22)29-20(27-17)15(11-26-29)14-10-25-28(2)12-14/h8,10-13,16,24H,3-7,9,22H2,1-2H3,(H,23,31)/t13-,16-/m0/s1
InChIKeyZLMKIPDVQZMFKM-BBRMVZONSA-N
MW440.51 g/mol
LogP0.62
Rot. Bonds7

About ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate

ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate (PubChem CID 24821690) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate
PubChem CID24821690
Molecular FormulaC21H28N8O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nameethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1
InChIInChI=1S/C21H28N8O3/c1-3-32-19(30)6-7-23-21(31)16-5-4-13(9-24-16)17-8-18(22)29-20(27-17)15(11-26-29)14-10-25-28(2)12-14/h8,10-13,16,24H,3-7,9,22H2,1-2H3,(H,23,31)/t13-,16-/m0/s1
InChIKeyZLMKIPDVQZMFKM-BBRMVZONSA-N
XLogP0.62
TPSA141.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate 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 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate (CID 24821690) is ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1.
What is the InChIKey of ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate?
The InChIKey is ZLMKIPDVQZMFKM-BBRMVZONSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-3-32-19(30)6-7-23-21(31)16-5-4-13(9-24-16)17-8-18(22)29-20(27-17)15(11-26-29)14-10-25-28(2)12-14/h8,10-13,16,24H,3-7,9,22H2,1-2H3,(H,23,31)/t13-,16-/m0/s1.
What are the key properties of ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate?
ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate has a molecular weight of 440.51 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 24821690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).