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

C19H20F2N6O2 — CID 126666923

IUPACN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cc(F)ccc1F)C(=O)c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12
InChIInChI=1S/C19H20F2N6O2/c1-27(8-10-7-11(20)5-6-12(10)21)19(29)16-15-17(22-9-23-18(15)26-25-16)24-13-3-2-4-14(13)28/h5-7,9,13-14,28H,2-4,8H2,1H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyXBCHDVAMSIDEKV-ZIAGYGMSSA-N
MW402.41 g/mol
LogP2.23
Rot. Bonds5

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

N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666923) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666923
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC NameN-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESCN(Cc1cc(F)ccc1F)C(=O)c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12
InChIInChI=1S/C19H20F2N6O2/c1-27(8-10-7-11(20)5-6-12(10)21)19(29)16-15-17(22-9-23-18(15)26-25-16)24-13-3-2-4-14(13)28/h5-7,9,13-14,28H,2-4,8H2,1H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1
InChIKeyXBCHDVAMSIDEKV-ZIAGYGMSSA-N
XLogP2.23
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-chloro-5-fluoro-3-pyridinyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126667033
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-[(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
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-[(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
N-[(2,5-difluorophenyl)methyl]-4-[[(1S,2R,3S)-3-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 126666996
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
[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
2-[[[[4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-hydroxymethyl]-methylamino]methyl]-4-fluorobenzonitrile
CID 156542118
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
[(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-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666923) is N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cc(F)ccc1F)C(=O)c1[nH]nc2ncnc(N[C@@H]3CCC[C@H]3O)c12.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is XBCHDVAMSIDEKV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c1-27(8-10-7-11(20)5-6-12(10)21)19(29)16-15-17(22-9-23-18(15)26-25-16)24-13-3-2-4-14(13)28/h5-7,9,13-14,28H,2-4,8H2,1H3,(H2,22,23,24,25,26)/t13-,14-/m1/s1.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
N-[(2,5-difluorophenyl)methyl]-4-[[(1R,2R)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 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)-2-hydroxycyclopentyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).