N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C19H22FN5O — CID 11501283

IUPACN-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC1C[C@@H](Nc2ncnc3[nH]ncc23)CC[C@@H]1OCCc1ccccc1
InChIInChI=1S/C19H22FN5O/c20-16-10-14(24-18-15-11-23-25-19(15)22-12-21-18)6-7-17(16)26-9-8-13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H2,21,22,23,24,25)/t14-,16?,17-/m0/s1
InChIKeyKUOWXXJLJHZPNK-NZEUDUFCSA-N
MW355.42 g/mol
LogP3.28
Rot. Bonds6

About N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11501283) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11501283
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC NameN-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESFC1C[C@@H](Nc2ncnc3[nH]ncc23)CC[C@@H]1OCCc1ccccc1
InChIInChI=1S/C19H22FN5O/c20-16-10-14(24-18-15-11-23-25-19(15)22-12-21-18)6-7-17(16)26-9-8-13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H2,21,22,23,24,25)/t14-,16?,17-/m0/s1
InChIKeyKUOWXXJLJHZPNK-NZEUDUFCSA-N
XLogP3.28
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11501283) is N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is FC1C[C@@H](Nc2ncnc3[nH]ncc23)CC[C@@H]1OCCc1ccccc1.
What is the InChIKey of N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is KUOWXXJLJHZPNK-NZEUDUFCSA-N. The full InChI is InChI=1S/C19H22FN5O/c20-16-10-14(24-18-15-11-23-25-19(15)22-12-21-18)6-7-17(16)26-9-8-13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H2,21,22,23,24,25)/t14-,16?,17-/m0/s1.
What are the key properties of N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 355.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-3-fluoro-4-(2-phenylethoxy)cyclohexyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11501283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).