N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide

C25H28FN7O4S — CID 164580782

IUPACN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-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)cc3)nc(O[C@@H]3CCNC[C@@H]3F)c12
InChIInChI=1S/C25H28FN7O4S/c1-14(2)36-18-8-11-28-21(12-18)38(34,35)33-17-6-4-16(5-7-17)23-29-24-22(15(3)31-32-24)25(30-23)37-20-9-10-27-13-19(20)26/h4-8,11-12,14,19-20,27,33H,9-10,13H2,1-3H3,(H,29,30,31,32)/t19-,20+/m0/s1
InChIKeyWIJIXULJFIZHAG-VQTJNVASSA-N
MW541.61 g/mol
LogP3.39
Rot. Bonds8

About N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide

N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide (PubChem CID 164580782) has the molecular formula C25H28FN7O4S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide
PubChem CID164580782
Molecular FormulaC25H28FN7O4S
Molecular Weight541.61 g/mol
Exact Mass541.19
IUPAC NameN-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-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)cc3)nc(O[C@@H]3CCNC[C@@H]3F)c12
InChIInChI=1S/C25H28FN7O4S/c1-14(2)36-18-8-11-28-21(12-18)38(34,35)33-17-6-4-16(5-7-17)23-29-24-22(15(3)31-32-24)25(30-23)37-20-9-10-27-13-19(20)26/h4-8,11-12,14,19-20,27,33H,9-10,13H2,1-3H3,(H,29,30,31,32)/t19-,20+/m0/s1
InChIKeyWIJIXULJFIZHAG-VQTJNVASSA-N
XLogP3.39
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-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-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The IUPAC name of N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide (CID 164580782) is N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The canonical SMILES for N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-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)cc3)nc(O[C@@H]3CCNC[C@@H]3F)c12.
What is the InChIKey of N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
The InChIKey is WIJIXULJFIZHAG-VQTJNVASSA-N. The full InChI is InChI=1S/C25H28FN7O4S/c1-14(2)36-18-8-11-28-21(12-18)38(34,35)33-17-6-4-16(5-7-17)23-29-24-22(15(3)31-32-24)25(30-23)37-20-9-10-27-13-19(20)26/h4-8,11-12,14,19-20,27,33H,9-10,13H2,1-3H3,(H,29,30,31,32)/t19-,20+/m0/s1.
What are the key properties of N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide?
N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide has a molecular weight of 541.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-propan-2-yloxypyridine-2-sulfonamide is sourced from PubChem (CID 164580782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).