N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C25H38N8O5 — CID 166946610

IUPACN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCCOCCOCCOCCN
InChIInChI=1S/C25H38N8O5/c1-19-4-9-32(22(34)3-6-26)17-21(19)31(2)23-20-5-10-33(24(20)30-18-29-23)25(35)28-8-12-37-14-16-38-15-13-36-11-7-27/h5,10,18-19,21H,3-4,7-9,11-17,27H2,1-2H3,(H,28,35)/t19-,21+/m1/s1
InChIKeyZQRJSPCVDKTEJX-CTNGQTDRSA-N
MW530.63 g/mol
LogP0.58
Rot. Bonds14

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 166946610) has the molecular formula C25H38N8O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID166946610
Molecular FormulaC25H38N8O5
Molecular Weight530.63 g/mol
Exact Mass530.30
IUPAC NameN-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCCOCCOCCOCCN
InChIInChI=1S/C25H38N8O5/c1-19-4-9-32(22(34)3-6-26)17-21(19)31(2)23-20-5-10-33(24(20)30-18-29-23)25(35)28-8-12-37-14-16-38-15-13-36-11-7-27/h5,10,18-19,21H,3-4,7-9,11-17,27H2,1-2H3,(H,28,35)/t19-,21+/m1/s1
InChIKeyZQRJSPCVDKTEJX-CTNGQTDRSA-N
XLogP0.58
TPSA160.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 166946610) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCCOCCOCCOCCN.
What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is ZQRJSPCVDKTEJX-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H38N8O5/c1-19-4-9-32(22(34)3-6-26)17-21(19)31(2)23-20-5-10-33(24(20)30-18-29-23)25(35)28-8-12-37-14-16-38-15-13-36-11-7-27/h5,10,18-19,21H,3-4,7-9,11-17,27H2,1-2H3,(H,28,35)/t19-,21+/m1/s1.
What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 0.58, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166946610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).