4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C19H20N6O3S — CID 54675747

IUPAC4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(-c4ccco4)c23)c1
InChIInChI=1S/C19H20N6O3S/c1-20-29(26,27)12-6-7-15(25(2)3)14(9-12)24-19-17-13(16-5-4-8-28-16)10-21-18(17)22-11-23-19/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyPOFMJJCZZYDTJE-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.94
Rot. Bonds6

About 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 54675747) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID54675747
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(-c4ccco4)c23)c1
InChIInChI=1S/C19H20N6O3S/c1-20-29(26,27)12-6-7-15(25(2)3)14(9-12)24-19-17-13(16-5-4-8-28-16)10-21-18(17)22-11-23-19/h4-11,20H,1-3H3,(H2,21,22,23,24)
InChIKeyPOFMJJCZZYDTJE-UHFFFAOYSA-N
XLogP2.94
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 54675747) is 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(-c4ccco4)c23)c1.
What is the InChIKey of 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is POFMJJCZZYDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-20-29(26,27)12-6-7-15(25(2)3)14(9-12)24-19-17-13(16-5-4-8-28-16)10-21-18(17)22-11-23-19/h4-11,20H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-[[5-(furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54675747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).