(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide

C20H26N8O2 — CID 69369778

IUPAC(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
SMILESCCOCCn1ncc2nc(NC(=O)[C@H]3CCNC3)nc(Nc3ccc(C)cn3)c21
InChIInChI=1S/C20H26N8O2/c1-3-30-9-8-28-17-15(12-23-28)24-20(27-19(29)14-6-7-21-11-14)26-18(17)25-16-5-4-13(2)10-22-16/h4-5,10,12,14,21H,3,6-9,11H2,1-2H3,(H2,22,24,25,26,27,29)/t14-/m0/s1
InChIKeyHOMOGAHRESMIHZ-AWEZNQCLSA-N
MW410.48 g/mol
LogP1.86
Rot. Bonds8

About (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide

(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide (PubChem CID 69369778) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
PubChem CID69369778
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
SMILESCCOCCn1ncc2nc(NC(=O)[C@H]3CCNC3)nc(Nc3ccc(C)cn3)c21
InChIInChI=1S/C20H26N8O2/c1-3-30-9-8-28-17-15(12-23-28)24-20(27-19(29)14-6-7-21-11-14)26-18(17)25-16-5-4-13(2)10-22-16/h4-5,10,12,14,21H,3,6-9,11H2,1-2H3,(H2,22,24,25,26,27,29)/t14-/m0/s1
InChIKeyHOMOGAHRESMIHZ-AWEZNQCLSA-N
XLogP1.86
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide (CID 69369778) is (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide is CCOCCn1ncc2nc(NC(=O)[C@H]3CCNC3)nc(Nc3ccc(C)cn3)c21.
What is the InChIKey of (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is HOMOGAHRESMIHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-3-30-9-8-28-17-15(12-23-28)24-20(27-19(29)14-6-7-21-11-14)26-18(17)25-16-5-4-13(2)10-22-16/h4-5,10,12,14,21H,3,6-9,11H2,1-2H3,(H2,22,24,25,26,27,29)/t14-/m0/s1.
What are the key properties of (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 69369778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).