3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C29H27FN6O2 — CID 72721683

IUPAC3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O2/c1-18-6-7-19(15-32-18)16-37-24-12-21(30)13-25(14-24)38-23-10-8-22(9-11-23)36-28-27(33-17-34-29(28)31)26(35-36)20-4-2-3-5-20/h6-15,17,20H,2-5,16H2,1H3,(H2,31,33,34)
InChIKeyCWLXHUAVLIIPIX-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.27
Rot. Bonds7

About 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine

3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 72721683) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID72721683
Molecular FormulaC29H27FN6O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O2/c1-18-6-7-19(15-32-18)16-37-24-12-21(30)13-25(14-24)38-23-10-8-22(9-11-23)36-28-27(33-17-34-29(28)31)26(35-36)20-4-2-3-5-20/h6-15,17,20H,2-5,16H2,1H3,(H2,31,33,34)
InChIKeyCWLXHUAVLIIPIX-UHFFFAOYSA-N
XLogP6.27
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
5-methyl-7-(3-phenoxyphenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11155941
Sdccggsk-0000152.P001
CID 11163861
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
7-phenyl-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 56668417
8-(Benzyloxy)-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)benzo[e]imidazo[5,1-c][1,2,4]triazine
CID 59321315
Pyrazolo[1,5-b]pyridazine deriv. 46
CID 6539388
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-5-(2-methoxyethoxy)pyrazolo[1,5-a]pyridin-7-amine
CID 10208705
7-(4-fluorophenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11189040
3-[8-Amino-1-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 44539192
3,5-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766934

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 72721683) is 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-n4nc(C5CCCC5)c5ncnc(N)c54)cc3)c2)cn1.
What is the InChIKey of 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is CWLXHUAVLIIPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-18-6-7-19(15-32-18)16-37-24-12-21(30)13-25(14-24)38-23-10-8-22(9-11-23)36-28-27(33-17-34-29(28)31)26(35-36)20-4-2-3-5-20/h6-15,17,20H,2-5,16H2,1H3,(H2,31,33,34).
What are the key properties of 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 510.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 72721683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).