N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

C19H18F2N6O2 — CID 126666527

IUPACN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC4C[C@H]4[C@H]3O)c12
InChIInChI=1S/C19H18F2N6O2/c20-10-1-2-12(21)9(3-10)6-22-19(29)15-14-17(23-7-24-18(14)27-26-15)25-13-5-8-4-11(8)16(13)28/h1-3,7-8,11,13,16,28H,4-6H2,(H,22,29)(H2,23,24,25,26,27)/t8?,11-,13-,16-/m1/s1
InChIKeyLSJUVVNDLCSHDE-HJHYIWGASA-N
MW400.39 g/mol
LogP1.74
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666527) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666527
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC4C[C@H]4[C@H]3O)c12
InChIInChI=1S/C19H18F2N6O2/c20-10-1-2-12(21)9(3-10)6-22-19(29)15-14-17(23-7-24-18(14)27-26-15)25-13-5-8-4-11(8)16(13)28/h1-3,7-8,11,13,16,28H,4-6H2,(H,22,29)(H2,23,24,25,26,27)/t8?,11-,13-,16-/m1/s1
InChIKeyLSJUVVNDLCSHDE-HJHYIWGASA-N
XLogP1.74
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide with MolForge

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666996
4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666816
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666923
4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666958
N-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666820
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 159301847
[4-[[(2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]methanone
CID 126666967
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126665397
4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666918
[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-2-hydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126646195
[(2R,4S)-2-(5-chloro-2-fluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone
CID 126667066
N-[(5-chloro-2-cyanophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126623674

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666527) is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CC4C[C@H]4[C@H]3O)c12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is LSJUVVNDLCSHDE-HJHYIWGASA-N. The full InChI is InChI=1S/C19H18F2N6O2/c20-10-1-2-12(21)9(3-10)6-22-19(29)15-14-17(23-7-24-18(14)27-26-15)25-13-5-8-4-11(8)16(13)28/h1-3,7-8,11,13,16,28H,4-6H2,(H,22,29)(H2,23,24,25,26,27)/t8?,11-,13-,16-/m1/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 400.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,3R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).