2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

C25H35F2N7O — CID 177265427

IUPAC2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNC4(C)CCC4)cc3C(F)F)nc12
InChIInChI=1S/C25H35F2N7O/c1-3-4-10-33(11-12-35)23-21-20(30-24(28)31-23)16-34(32-21)15-18-7-6-17(13-19(18)22(26)27)14-29-25(2)8-5-9-25/h6-7,13,16,22,29,35H,3-5,8-12,14-15H2,1-2H3,(H2,28,30)
InChIKeyODALBNDVJSSOLT-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.03
Rot. Bonds12

About 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol

2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (PubChem CID 177265427) has the molecular formula C25H35F2N7O and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
PubChem CID177265427
Molecular FormulaC25H35F2N7O
Molecular Weight487.60 g/mol
Exact Mass487.29
IUPAC Name2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
SMILESCCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNC4(C)CCC4)cc3C(F)F)nc12
InChIInChI=1S/C25H35F2N7O/c1-3-4-10-33(11-12-35)23-21-20(30-24(28)31-23)16-34(32-21)15-18-7-6-17(13-19(18)22(26)27)14-29-25(2)8-5-9-25/h6-7,13,16,22,29,35H,3-5,8-12,14-15H2,1-2H3,(H2,28,30)
InChIKeyODALBNDVJSSOLT-UHFFFAOYSA-N
XLogP4.03
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol with MolForge

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Related Compounds

2-[[4-[[5-amino-7-[butyl(2-hydroxyethyl)amino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-(difluoromethyl)phenyl]methylamino]ethanol
CID 177265240
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-[[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-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol
CID 177265496
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
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
7-N-butyl-2-[[4-[(2R)-pyrrolidin-2-yl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839213
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-(2-amino-N-butyl-5-fluoroanilino)ethanol
CID 62377304

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The IUPAC name of 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol (CID 177265427) is 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol.
What is the SMILES notation for 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The canonical SMILES for 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is CCCCN(CCO)c1nc(N)nc2cn(Cc3ccc(CNC4(C)CCC4)cc3C(F)F)nc12.
What is the InChIKey of 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
The InChIKey is ODALBNDVJSSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N7O/c1-3-4-10-33(11-12-35)23-21-20(30-24(28)31-23)16-34(32-21)15-18-7-6-17(13-19(18)22(26)27)14-29-25(2)8-5-9-25/h6-7,13,16,22,29,35H,3-5,8-12,14-15H2,1-2H3,(H2,28,30).
What are the key properties of 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol?
2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol has a molecular weight of 487.60 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-(difluoromethyl)-4-[[(1-methylcyclobutyl)amino]methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]ethanol is sourced from PubChem (CID 177265427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).