N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide

C25H31FN8O4S — CID 164581003

IUPACN-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(OC(C)C)ccn4)c(F)c3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C25H31FN8O4S/c1-15(2)38-18-7-8-27-21(14-18)39(36,37)33-20-6-5-17(13-19(20)26)23-29-24(28-9-10-34(4)11-12-35)22-16(3)31-32-25(22)30-23/h5-8,13-15,33,35H,9-12H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyNRNUHWQVAPTBFP-UHFFFAOYSA-N
MW558.64 g/mol
LogP2.79
Rot. Bonds12

About N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide

N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide (PubChem CID 164581003) has the molecular formula C25H31FN8O4S and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
PubChem CID164581003
Molecular FormulaC25H31FN8O4S
Molecular Weight558.64 g/mol
Exact Mass558.22
IUPAC NameN-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
SMILESCc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(OC(C)C)ccn4)c(F)c3)nc(NCCN(C)CCO)c12
InChIInChI=1S/C25H31FN8O4S/c1-15(2)38-18-7-8-27-21(14-18)39(36,37)33-20-6-5-17(13-19(20)26)23-29-24(28-9-10-34(4)11-12-35)22-16(3)31-32-25(22)30-23/h5-8,13-15,33,35H,9-12H2,1-4H3,(H2,28,29,30,31,32)
InChIKeyNRNUHWQVAPTBFP-UHFFFAOYSA-N
XLogP2.79
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The IUPAC name of N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide (CID 164581003) is N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-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)CCO)c12.
What is the InChIKey of N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The InChIKey is NRNUHWQVAPTBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O4S/c1-15(2)38-18-7-8-27-21(14-18)39(36,37)33-20-6-5-17(13-19(20)26)23-29-24(28-9-10-34(4)11-12-35)22-16(3)31-32-25(22)30-23/h5-8,13-15,33,35H,9-12H2,1-4H3,(H2,28,29,30,31,32).
What are the key properties of N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide has a molecular weight of 558.64 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide is sourced from PubChem (CID 164581003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).