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

C18H17F3N6O2 — CID 126666996

IUPACN-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@H]3CC[C@H](F)[C@@H]3O)c12
InChIInChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12-,15-/m0/s1
InChIKeyCMPKYIOCUOXKJG-HUBLWGQQSA-N
MW406.37 g/mol
LogP1.83
Rot. Bonds5

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

N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666996) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666996
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@H]3CC[C@H](F)[C@@H]3O)c12
InChIInChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12-,15-/m0/s1
InChIKeyCMPKYIOCUOXKJG-HUBLWGQQSA-N
XLogP1.83
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-2,4-dihydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2S,3R)-3-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2S,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide;N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R,4S)-4-fluoro-2-hydroxycyclopentyl]amino]-7H-pyrrolo[3,4-d]pyrimidine-5-carboxamide
CID 158432507
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
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
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
[(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
[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
N-[(3-cyano-5-fluorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126667289
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666996) is N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@H]3CC[C@H](F)[C@@H]3O)c12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is CMPKYIOCUOXKJG-HUBLWGQQSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c19-9-1-2-10(20)8(5-9)6-22-18(29)14-13-16(23-7-24-17(13)27-26-14)25-12-4-3-11(21)15(12)28/h1-2,5,7,11-12,15,28H,3-4,6H2,(H,22,29)(H2,23,24,25,26,27)/t11-,12-,15-/m0/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 1.83, 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-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).