(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol

C43H32F2N14O — CID 138719348

IUPAC(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
SMILESC[C@H](c1ccc(F)cc1F)N(c1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)C(O)C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C43H32F2N14O/c1-23(30-10-9-29(44)15-33(30)45)59(43-47-18-28-14-26(8-12-35(28)56-43)39-32-20-53-58-41(32)51-22-49-39)37(60)16-36(24-5-3-2-4-6-24)55-42-46-17-27-13-25(7-11-34(27)54-42)38-31-19-52-57-40(31)50-21-48-38/h2-15,17-23,36-37,60H,16H2,1H3,(H,46,54,55)(H,48,50,52,57)(H,49,51,53,58)/t23-,36-,37?/m1/s1
InChIKeyNCDTZYQRWBCIBE-STKMUNMRSA-N
MW798.82 g/mol
LogP7.65
Rot. Bonds11

About (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol

(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (PubChem CID 138719348) has the molecular formula C43H32F2N14O and a molecular weight of 798.82 g/mol. Its IUPAC name is (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
PubChem CID138719348
Molecular FormulaC43H32F2N14O
Molecular Weight798.82 g/mol
Exact Mass798.29
IUPAC Name(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol
SMILESC[C@H](c1ccc(F)cc1F)N(c1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)C(O)C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1
InChIInChI=1S/C43H32F2N14O/c1-23(30-10-9-29(44)15-33(30)45)59(43-47-18-28-14-26(8-12-35(28)56-43)39-32-20-53-58-41(32)51-22-49-39)37(60)16-36(24-5-3-2-4-6-24)55-42-46-17-27-13-25(7-11-34(27)54-42)38-31-19-52-57-40(31)50-21-48-38/h2-15,17-23,36-37,60H,16H2,1H3,(H,46,54,55)(H,48,50,52,57)(H,49,51,53,58)/t23-,36-,37?/m1/s1
InChIKeyNCDTZYQRWBCIBE-STKMUNMRSA-N
XLogP7.65
TPSA195.98 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.82
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The IUPAC name of (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol (CID 138719348) is (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The canonical SMILES for (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol is C[C@H](c1ccc(F)cc1F)N(c1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)C(O)C[C@@H](Nc1ncc2cc(-c3ncnc4[nH]ncc34)ccc2n1)c1ccccc1.
What is the InChIKey of (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
The InChIKey is NCDTZYQRWBCIBE-STKMUNMRSA-N. The full InChI is InChI=1S/C43H32F2N14O/c1-23(30-10-9-29(44)15-33(30)45)59(43-47-18-28-14-26(8-12-35(28)56-43)39-32-20-53-58-41(32)51-22-49-39)37(60)16-36(24-5-3-2-4-6-24)55-42-46-17-27-13-25(7-11-34(27)54-42)38-31-19-52-57-40(31)50-21-48-38/h2-15,17-23,36-37,60H,16H2,1H3,(H,46,54,55)(H,48,50,52,57)(H,49,51,53,58)/t23-,36-,37?/m1/s1.
What are the key properties of (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol?
(3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol has a molecular weight of 798.82 g/mol, XLogP of 7.65, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]-[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]-3-phenyl-3-[[6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)quinazolin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 138719348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).