N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C19H26N6O4S — CID 135404978

IUPACN-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN)ccc3OCC)nc12
InChIInChI=1S/C19H26N6O4S/c1-4-6-14-16-17(25(3)24-14)19(26)23-18(22-16)13-11-12(7-8-15(13)29-5-2)30(27,28)21-10-9-20/h7-8,11,21H,4-6,9-10,20H2,1-3H3,(H,22,23,26)
InChIKeyREQLDLBZEIDOHX-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.91
Rot. Bonds9

About N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135404978) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
PubChem CID135404978
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC NameN-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN)ccc3OCC)nc12
InChIInChI=1S/C19H26N6O4S/c1-4-6-14-16-17(25(3)24-14)19(26)23-18(22-16)13-11-12(7-8-15(13)29-5-2)30(27,28)21-10-9-20/h7-8,11,21H,4-6,9-10,20H2,1-3H3,(H,22,23,26)
InChIKeyREQLDLBZEIDOHX-UHFFFAOYSA-N
XLogP0.91
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 135404978) is N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCN)ccc3OCC)nc12.
What is the InChIKey of N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is REQLDLBZEIDOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c1-4-6-14-16-17(25(3)24-14)19(26)23-18(22-16)13-11-12(7-8-15(13)29-5-2)30(27,28)21-10-9-20/h7-8,11,21H,4-6,9-10,20H2,1-3H3,(H,22,23,26).
What are the key properties of N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?
N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 0.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135404978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).