2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol

C22H31F2N7O2 — CID 177265240

IUPAC2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNCCO)cc3C(F)F)nc12
InChIInChI=1S/C22H31F2N7O2/c1-2-3-7-30(8-10-33)21-19-18(27-22(25)28-21)14-31(29-19)13-16-5-4-15(12-26-6-9-32)11-17(16)20(23)24/h4-5,11,14,20,26,32-33H,2-3,6-10,12-13H2,1H3,(H2,25,27)
InChIKeyWBBHBLXGJIUWTJ-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.08
Rot. Bonds13

About 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol

2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol (PubChem CID 177265240) has the molecular formula C22H31F2N7O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol
PubChem CID177265240
Molecular FormulaC22H31F2N7O2
Molecular Weight463.53 g/mol
Exact Mass463.25
IUPAC Name2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNCCO)cc3C(F)F)nc12
InChIInChI=1S/C22H31F2N7O2/c1-2-3-7-30(8-10-33)21-19-18(27-22(25)28-21)14-31(29-19)13-16-5-4-15(12-26-6-9-32)11-17(16)20(23)24/h4-5,11,14,20,26,32-33H,2-3,6-10,12-13H2,1H3,(H2,25,27)
InChIKeyWBBHBLXGJIUWTJ-UHFFFAOYSA-N
XLogP2.08
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265427
2-[[5-amino-2-[[4-(butylaminomethyl)-2-methoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265278
3-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methylamino]cyclobutan-1-ol
CID 177265349
2-[[5-amino-2-[[2-methoxy-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265496
2-[[5-amino-2-[[7-[[(4,4-difluorocyclohexyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265272
2-[[5-amino-2-[[2-methoxy-4-(methylaminomethyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]propan-1-ol
CID 177317295
2-[[5-amino-2-[[2-fluoro-6-methoxy-4-[4-(propan-2-ylamino)cyclohexen-1-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265494
methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate
CID 177265296
3-[[3-[ethyl(2-hydroxyethyl)amino]-4-fluorophenyl]methylamino]propan-1-ol
CID 84753642
2-[butyl-[2,5-diamino-6-[[4-[(2-methoxyethylamino)methyl]phenyl]methyliminomethyl]pyrimidin-4-yl]amino]ethanol
CID 177317161
2-[[4-[(4-aminobutylamino)methyl]-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 172601409
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol (CID 177265240) is 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol is CCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNCCO)cc3C(F)F)nc12.
What is the InChIKey of 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol?
The InChIKey is WBBHBLXGJIUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N7O2/c1-2-3-7-30(8-10-33)21-19-18(27-22(25)28-21)14-31(29-19)13-16-5-4-15(12-26-6-9-32)11-17(16)20(23)24/h4-5,11,14,20,26,32-33H,2-3,6-10,12-13H2,1H3,(H2,25,27).
What are the key properties of 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol?
2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol has a molecular weight of 463.53 g/mol, XLogP of 2.08, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol is sourced from PubChem (CID 177265240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).