N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C19H20F2N6O4S — CID 126646342

IUPACN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3n[nH]c(C(=O)NCc4cc(F)ccc4F)c23)C1
InChIInChI=1S/C19H20F2N6O4S/c1-32(30,31)11-5-13(14(28)6-11)25-17-15-16(26-27-18(15)24-8-23-17)19(29)22-7-9-4-10(20)2-3-12(9)21/h2-4,8,11,13-14,28H,5-7H2,1H3,(H,22,29)(H2,23,24,25,26,27)/t11-,13-,14-/m1/s1
InChIKeyMOGDFRWOENIEPK-MRVWCRGKSA-N
MW466.47 g/mol
LogP0.91
Rot. Bonds6

About N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126646342) has the molecular formula C19H20F2N6O4S and a molecular weight of 466.47 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126646342
Molecular FormulaC19H20F2N6O4S
Molecular Weight466.47 g/mol
Exact Mass466.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCS(=O)(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3n[nH]c(C(=O)NCc4cc(F)ccc4F)c23)C1
InChIInChI=1S/C19H20F2N6O4S/c1-32(30,31)11-5-13(14(28)6-11)25-17-15-16(26-27-18(15)24-8-23-17)19(29)22-7-9-4-10(20)2-3-12(9)21/h2-4,8,11,13-14,28H,5-7H2,1H3,(H,22,29)(H2,23,24,25,26,27)/t11-,13-,14-/m1/s1
InChIKeyMOGDFRWOENIEPK-MRVWCRGKSA-N
XLogP0.91
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126646342) is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CS(=O)(=O)[C@H]1C[C@@H](O)[C@H](Nc2ncnc3n[nH]c(C(=O)NCc4cc(F)ccc4F)c23)C1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is MOGDFRWOENIEPK-MRVWCRGKSA-N. The full InChI is InChI=1S/C19H20F2N6O4S/c1-32(30,31)11-5-13(14(28)6-11)25-17-15-16(26-27-18(15)24-8-23-17)19(29)22-7-9-4-10(20)2-3-12(9)21/h2-4,8,11,13-14,28H,5-7H2,1H3,(H,22,29)(H2,23,24,25,26,27)/t11-,13-,14-/m1/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-2-hydroxy-4-methylsulfonylcyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).