2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol

C21H18ClF2N5O2 — CID 59834308

IUPAC2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
SMILESCC(CO)NCc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-11(10-30)25-8-12-2-4-14(16(22)6-12)19-15-9-26-21(27-20(15)29-28-19)31-18-5-3-13(23)7-17(18)24/h2-7,9,11,25,30H,8,10H2,1H3,(H,26,27,28,29)
InChIKeyOVCOHPKTNPIVDQ-UHFFFAOYSA-N
MW445.86 g/mol
LogP4.21
Rot. Bonds7

About 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol

2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol (PubChem CID 59834308) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
PubChem CID59834308
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC Name2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
SMILESCC(CO)NCc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-11(10-30)25-8-12-2-4-14(16(22)6-12)19-15-9-26-21(27-20(15)29-28-19)31-18-5-3-13(23)7-17(18)24/h2-7,9,11,25,30H,8,10H2,1H3,(H,26,27,28,29)
InChIKeyOVCOHPKTNPIVDQ-UHFFFAOYSA-N
XLogP4.21
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol?
The IUPAC name of 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol (CID 59834308) is 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol?
The canonical SMILES for 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol is CC(CO)NCc1ccc(-c2[nH]nc3nc(Oc4ccc(F)cc4F)ncc23)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol?
The InChIKey is OVCOHPKTNPIVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c1-11(10-30)25-8-12-2-4-14(16(22)6-12)19-15-9-26-21(27-20(15)29-28-19)31-18-5-3-13(23)7-17(18)24/h2-7,9,11,25,30H,8,10H2,1H3,(H,26,27,28,29).
What are the key properties of 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol?
2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol has a molecular weight of 445.86 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 59834308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).