N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide

C24H29FN8O3S — CID 164580762

IUPACN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(OC(C)C)ccn4)c(F)c3)nc(NCCN(C)C)c12
InChIInChI=1S/C24H29FN8O3S/c1-14(2)36-17-8-9-26-20(13-17)37(34,35)32-19-7-6-16(12-18(19)25)22-28-23(27-10-11-33(4)5)21-15(3)30-31-24(21)29-22/h6-9,12-14,32H,10-11H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyROYHDHSDXDRGKL-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.42
Rot. Bonds10

About N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide

N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide (PubChem CID 164580762) has the molecular formula C24H29FN8O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide
PubChem CID164580762
Molecular FormulaC24H29FN8O3S
Molecular Weight528.61 g/mol
Exact Mass528.21
IUPAC NameN-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(OC(C)C)ccn4)c(F)c3)nc(NCCN(C)C)c12
InChIInChI=1S/C24H29FN8O3S/c1-14(2)36-17-8-9-26-20(13-17)37(34,35)32-19-7-6-16(12-18(19)25)22-28-23(27-10-11-33(4)5)21-15(3)30-31-24(21)29-22/h6-9,12-14,32H,10-11H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyROYHDHSDXDRGKL-UHFFFAOYSA-N
XLogP3.42
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide (CID 164580762) is N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(OC(C)C)ccn4)c(F)c3)nc(NCCN(C)C)c12.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The InChIKey is ROYHDHSDXDRGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O3S/c1-14(2)36-17-8-9-26-20(13-17)37(34,35)32-19-7-6-16(12-18(19)25)22-28-23(27-10-11-33(4)5)21-15(3)30-31-24(21)29-22/h6-9,12-14,32H,10-11H2,1-5H3,(H2,27,28,29,30,31).
What are the key properties of N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide has a molecular weight of 528.61 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-fluorophenyl]-4-propan-2-yloxypyridine-2-sulfonamide is sourced from PubChem (CID 164580762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).