ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C20H23ClN6O2 — CID 90161724

IUPACethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C20H23ClN6O2/c1-2-29-20(28)27-7-3-4-13(12-27)9-23-17-5-6-22-19(26-17)16-11-25-18-15(16)8-14(21)10-24-18/h5-6,8,10-11,13H,2-4,7,9,12H2,1H3,(H,24,25)(H,22,23,26)/t13-/m1/s1
InChIKeyJXXZPWUQVVYZLL-CYBMUJFWSA-N
MW414.90 g/mol
LogP3.95
Rot. Bonds5

About ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90161724) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID90161724
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Nameethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@H](CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C20H23ClN6O2/c1-2-29-20(28)27-7-3-4-13(12-27)9-23-17-5-6-22-19(26-17)16-11-25-18-15(16)8-14(21)10-24-18/h5-6,8,10-11,13H,2-4,7,9,12H2,1H3,(H,24,25)(H,22,23,26)/t13-/m1/s1
InChIKeyJXXZPWUQVVYZLL-CYBMUJFWSA-N
XLogP3.95
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 90161724) is ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@H](CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is JXXZPWUQVVYZLL-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-2-29-20(28)27-7-3-4-13(12-27)9-23-17-5-6-22-19(26-17)16-11-25-18-15(16)8-14(21)10-24-18/h5-6,8,10-11,13H,2-4,7,9,12H2,1H3,(H,24,25)(H,22,23,26)/t13-/m1/s1.
What are the key properties of ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 414.90 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90161724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).