(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C20H25N9O3 — CID 69435135

IUPAC(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4C(=O)O)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H25N9O3/c1-3-32-7-6-29-17-16(12(2)26-29)24-19(25-18(17)23-15-4-5-21-11-22-15)27-9-14-8-13(27)10-28(14)20(30)31/h4-5,11,13-14H,3,6-10H2,1-2H3,(H,30,31)(H,21,22,23,24,25)/t13-,14-/m0/s1
InChIKeyQCVMZWIWBGXNRG-KBPBESRZSA-N
MW439.48 g/mol
LogP1.65
Rot. Bonds7

About (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69435135) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69435135
Molecular FormulaC20H25N9O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4C(=O)O)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H25N9O3/c1-3-32-7-6-29-17-16(12(2)26-29)24-19(25-18(17)23-15-4-5-21-11-22-15)27-9-14-8-13(27)10-28(14)20(30)31/h4-5,11,13-14H,3,6-10H2,1-2H3,(H,30,31)(H,21,22,23,24,25)/t13-,14-/m0/s1
InChIKeyQCVMZWIWBGXNRG-KBPBESRZSA-N
XLogP1.65
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69435135) is (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4C(=O)O)nc(Nc3ccncn3)c21.
What is the InChIKey of (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QCVMZWIWBGXNRG-KBPBESRZSA-N. The full InChI is InChI=1S/C20H25N9O3/c1-3-32-7-6-29-17-16(12(2)26-29)24-19(25-18(17)23-15-4-5-21-11-22-15)27-9-14-8-13(27)10-28(14)20(30)31/h4-5,11,13-14H,3,6-10H2,1-2H3,(H,30,31)(H,21,22,23,24,25)/t13-,14-/m0/s1.
What are the key properties of (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 439.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).