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

C19H18F4N6O2 — CID 126666816

IUPAC4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c12
InChIInChI=1S/C19H18F4N6O2/c20-10-3-4-11(21)9(6-10)7-24-18(31)14-13-16(25-8-26-17(13)29-28-14)27-12-2-1-5-19(22,23)15(12)30/h3-4,6,8,12,15,30H,1-2,5,7H2,(H,24,31)(H2,25,26,27,28,29)/t12-,15+/m1/s1
InChIKeyNIJVECRKGSLCFL-DOMZBBRYSA-N
MW438.39 g/mol
LogP2.52
Rot. Bonds5

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

4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 126666816) has the molecular formula C19H18F4N6O2 and a molecular weight of 438.39 g/mol. Its IUPAC name is 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID126666816
Molecular FormulaC19H18F4N6O2
Molecular Weight438.39 g/mol
Exact Mass438.14
IUPAC Name4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESO=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c12
InChIInChI=1S/C19H18F4N6O2/c20-10-3-4-11(21)9(6-10)7-24-18(31)14-13-16(25-8-26-17(13)29-28-14)27-12-2-1-5-19(22,23)15(12)30/h3-4,6,8,12,15,30H,1-2,5,7H2,(H,24,31)(H2,25,26,27,28,29)/t12-,15+/m1/s1
InChIKeyNIJVECRKGSLCFL-DOMZBBRYSA-N
XLogP2.52
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
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-[[(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-[(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-[(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-[[(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-[[(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
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 126666816) is 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is O=C(NCc1cc(F)ccc1F)c1[nH]nc2ncnc(N[C@@H]3CCCC(F)(F)[C@H]3O)c12.
What is the InChIKey of 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is NIJVECRKGSLCFL-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H18F4N6O2/c20-10-3-4-11(21)9(6-10)7-24-18(31)14-13-16(25-8-26-17(13)29-28-14)27-12-2-1-5-19(22,23)15(12)30/h3-4,6,8,12,15,30H,1-2,5,7H2,(H,24,31)(H2,25,26,27,28,29)/t12-,15+/m1/s1.
What are the key properties of 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 438.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]amino]-N-[(2,5-difluorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 126666816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).