4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol

C20H25FN5OP — CID 135216050

IUPAC4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol
SMILESCPn1nc(NC2CCC(O)CC2)c2c(-c3ccc(CN)c(F)c3)ccnc21
InChIInChI=1S/C20H25FN5OP/c1-28-26-20-18(19(25-26)24-14-4-6-15(27)7-5-14)16(8-9-23-20)12-2-3-13(11-22)17(21)10-12/h2-3,8-10,14-15,27-28H,4-7,11,22H2,1H3,(H,24,25)
InChIKeyOMVQTVIPCVYIMA-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.48
Rot. Bonds5

About 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol

4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol (PubChem CID 135216050) has the molecular formula C20H25FN5OP and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol
PubChem CID135216050
Molecular FormulaC20H25FN5OP
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol
SMILESCPn1nc(NC2CCC(O)CC2)c2c(-c3ccc(CN)c(F)c3)ccnc21
InChIInChI=1S/C20H25FN5OP/c1-28-26-20-18(19(25-26)24-14-4-6-15(27)7-5-14)16(8-9-23-20)12-2-3-13(11-22)17(21)10-12/h2-3,8-10,14-15,27-28H,4-7,11,22H2,1H3,(H,24,25)
InChIKeyOMVQTVIPCVYIMA-UHFFFAOYSA-N
XLogP3.48
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol (CID 135216050) is 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol is CPn1nc(NC2CCC(O)CC2)c2c(-c3ccc(CN)c(F)c3)ccnc21.
What is the InChIKey of 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol?
The InChIKey is OMVQTVIPCVYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN5OP/c1-28-26-20-18(19(25-26)24-14-4-6-15(27)7-5-14)16(8-9-23-20)12-2-3-13(11-22)17(21)10-12/h2-3,8-10,14-15,27-28H,4-7,11,22H2,1H3,(H,24,25).
What are the key properties of 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol?
4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol has a molecular weight of 401.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-methylphosphanylpyrazolo[3,4-b]pyridin-3-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135216050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).