7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C20H17ClN4O3S — CID 141331023

IUPAC7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-28-16-9-7-15(8-10-16)22-18-17-11-12-25(19(17)24-20(21)23-18)29(26,27)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyWKWFFWIKADARGY-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.22
Rot. Bonds6

About 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 141331023) has the molecular formula C20H17ClN4O3S and a molecular weight of 428.90 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID141331023
Molecular FormulaC20H17ClN4O3S
Molecular Weight428.90 g/mol
Exact Mass428.07
IUPAC Name7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H17ClN4O3S/c1-28-16-9-7-15(8-10-16)22-18-17-11-12-25(19(17)24-20(21)23-18)29(26,27)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23,24)
InChIKeyWKWFFWIKADARGY-UHFFFAOYSA-N
XLogP4.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 141331023) is 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(Nc2nc(Cl)nc3c2ccn3S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WKWFFWIKADARGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S/c1-28-16-9-7-15(8-10-16)22-18-17-11-12-25(19(17)24-20(21)23-18)29(26,27)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23,24).
What are the key properties of 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 428.90 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-chloro-N-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 141331023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).