N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C19H22ClN5O3S — CID 71802570

IUPACN-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2cn(C)nc2c(=O)n1CC(C)C
InChIInChI=1S/C19H22ClN5O3S/c1-11(2)8-25-18(27)17-14(9-24(3)23-17)22-19(25)29-10-16(26)21-13-7-12(20)5-6-15(13)28-4/h5-7,9,11H,8,10H2,1-4H3,(H,21,26)
InChIKeyDHHVADWUJJZFGK-UHFFFAOYSA-N
MW435.94 g/mol
LogP3.18
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 71802570) has the molecular formula C19H22ClN5O3S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID71802570
Molecular FormulaC19H22ClN5O3S
Molecular Weight435.94 g/mol
Exact Mass435.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nc2cn(C)nc2c(=O)n1CC(C)C
InChIInChI=1S/C19H22ClN5O3S/c1-11(2)8-25-18(27)17-14(9-24(3)23-17)22-19(25)29-10-16(26)21-13-7-12(20)5-6-15(13)28-4/h5-7,9,11H,8,10H2,1-4H3,(H,21,26)
InChIKeyDHHVADWUJJZFGK-UHFFFAOYSA-N
XLogP3.18
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 71802570) is N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2cn(C)nc2c(=O)n1CC(C)C.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is DHHVADWUJJZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O3S/c1-11(2)8-25-18(27)17-14(9-24(3)23-17)22-19(25)29-10-16(26)21-13-7-12(20)5-6-15(13)28-4/h5-7,9,11H,8,10H2,1-4H3,(H,21,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 435.94 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[2-methyl-6-(2-methylpropyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 71802570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).