3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol

C48H43F3N16O3 — CID 87762517

IUPAC3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol
SMILESCOc1ccccc1-c1[nH]nc2nc(NC(C(O)C(N)(CCCCN)c3ncc4c(-c5ccccc5OC)[nH]nc4n3)N(c3ccc(F)cc3)c3ncc4c(-c5c(F)cccc5F)[nH]nc4n3)ncc12
InChIInChI=1S/C48H43F3N16O3/c1-69-34-14-5-3-10-27(34)37-29-22-54-45(57-41(29)64-61-37)48(53,20-7-8-21-52)40(68)44(60-46-55-23-30-38(62-65-42(30)58-46)28-11-4-6-15-35(28)70-2)67(26-18-16-25(49)17-19-26)47-56-24-31-39(63-66-43(31)59-47)36-32(50)12-9-13-33(36)51/h3-6,9-19,22-24,40,44,68H,7-8,20-21,52-53H2,1-2H3,(H,54,57,61,64)(H,56,59,63,66)(H2,55,58,60,62,65)
InChIKeyBLUUMXLWLIHRRY-UHFFFAOYSA-N
MW948.97 g/mol
LogP7.04
Rot. Bonds17

About 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol

3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol (PubChem CID 87762517) has the molecular formula C48H43F3N16O3 and a molecular weight of 948.97 g/mol. Its IUPAC name is 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol.

Molecular Properties

Compound Name3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol
PubChem CID87762517
Molecular FormulaC48H43F3N16O3
Molecular Weight948.97 g/mol
Exact Mass948.37
IUPAC Name3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol
SMILESCOc1ccccc1-c1[nH]nc2nc(NC(C(O)C(N)(CCCCN)c3ncc4c(-c5ccccc5OC)[nH]nc4n3)N(c3ccc(F)cc3)c3ncc4c(-c5c(F)cccc5F)[nH]nc4n3)ncc12
InChIInChI=1S/C48H43F3N16O3/c1-69-34-14-5-3-10-27(34)37-29-22-54-45(57-41(29)64-61-37)48(53,20-7-8-21-52)40(68)44(60-46-55-23-30-38(62-65-42(30)58-46)28-11-4-6-15-35(28)70-2)67(26-18-16-25(49)17-19-26)47-56-24-31-39(63-66-43(31)59-47)36-32(50)12-9-13-33(36)51/h3-6,9-19,22-24,40,44,68H,7-8,20-21,52-53H2,1-2H3,(H,54,57,61,64)(H,56,59,63,66)(H2,55,58,60,62,65)
InChIKeyBLUUMXLWLIHRRY-UHFFFAOYSA-N
XLogP7.04
TPSA269.38 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 57.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol?
The IUPAC name of 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol (CID 87762517) is 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol.
What is the SMILES notation for 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol?
The canonical SMILES for 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol is COc1ccccc1-c1[nH]nc2nc(NC(C(O)C(N)(CCCCN)c3ncc4c(-c5ccccc5OC)[nH]nc4n3)N(c3ccc(F)cc3)c3ncc4c(-c5c(F)cccc5F)[nH]nc4n3)ncc12.
What is the InChIKey of 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol?
The InChIKey is BLUUMXLWLIHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43F3N16O3/c1-69-34-14-5-3-10-27(34)37-29-22-54-45(57-41(29)64-61-37)48(53,20-7-8-21-52)40(68)44(60-46-55-23-30-38(62-65-42(30)58-46)28-11-4-6-15-35(28)70-2)67(26-18-16-25(49)17-19-26)47-56-24-31-39(63-66-43(31)59-47)36-32(50)12-9-13-33(36)51/h3-6,9-19,22-24,40,44,68H,7-8,20-21,52-53H2,1-2H3,(H,54,57,61,64)(H,56,59,63,66)(H2,55,58,60,62,65).
What are the key properties of 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol?
3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol has a molecular weight of 948.97 g/mol, XLogP of 7.04, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diamino-1-(N-[3-(2,6-difluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-fluoroanilino)-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-1-[[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]heptan-2-ol is sourced from PubChem (CID 87762517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).