ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride

C20H25Cl2N5O2 — CID 70277982

IUPACethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)C1NCCCC1n1cc(-c2ccccc2)c2c(N)ncnc21.Cl.Cl
InChIInChI=1S/C20H23N5O2.2ClH/c1-2-27-20(26)17-15(9-6-10-22-17)25-11-14(13-7-4-3-5-8-13)16-18(21)23-12-24-19(16)25;;/h3-5,7-8,11-12,15,17,22H,2,6,9-10H2,1H3,(H2,21,23,24);2*1H
InChIKeyUAUNJCKIDAIKGW-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.38
Rot. Bonds4

About ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride

ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride (PubChem CID 70277982) has the molecular formula C20H25Cl2N5O2 and a molecular weight of 438.36 g/mol. Its IUPAC name is ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride
PubChem CID70277982
Molecular FormulaC20H25Cl2N5O2
Molecular Weight438.36 g/mol
Exact Mass437.14
IUPAC Nameethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride
SMILESCCOC(=O)C1NCCCC1n1cc(-c2ccccc2)c2c(N)ncnc21.Cl.Cl
InChIInChI=1S/C20H23N5O2.2ClH/c1-2-27-20(26)17-15(9-6-10-22-17)25-11-14(13-7-4-3-5-8-13)16-18(21)23-12-24-19(16)25;;/h3-5,7-8,11-12,15,17,22H,2,6,9-10H2,1H3,(H2,21,23,24);2*1H
InChIKeyUAUNJCKIDAIKGW-UHFFFAOYSA-N
XLogP3.38
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride?
The IUPAC name of ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride (CID 70277982) is ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride is CCOC(=O)C1NCCCC1n1cc(-c2ccccc2)c2c(N)ncnc21.Cl.Cl.
What is the InChIKey of ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride?
The InChIKey is UAUNJCKIDAIKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.2ClH/c1-2-27-20(26)17-15(9-6-10-22-17)25-11-14(13-7-4-3-5-8-13)16-18(21)23-12-24-19(16)25;;/h3-5,7-8,11-12,15,17,22H,2,6,9-10H2,1H3,(H2,21,23,24);2*1H.
What are the key properties of ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride?
ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride has a molecular weight of 438.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)piperidine-2-carboxylate;dihydrochloride is sourced from PubChem (CID 70277982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).