1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol

C26H31F3N4O — CID 156537278

IUPAC1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nc(NCCc2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CN3C
InChIInChI=1S/C26H31F3N4O/c1-15-31-20-13-19-21(33(6)14-24(19,2)3)12-17(20)23(32-15)30-11-10-16-8-7-9-18(22(16)27)26(28,29)25(4,5)34/h7-9,12-13,34H,10-11,14H2,1-6H3,(H,30,31,32)
InChIKeyFOPBFDHFBCLDFR-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.32
Rot. Bonds6

About 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 156537278) has the molecular formula C26H31F3N4O and a molecular weight of 472.56 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
PubChem CID156537278
Molecular FormulaC26H31F3N4O
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nc(NCCc2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CN3C
InChIInChI=1S/C26H31F3N4O/c1-15-31-20-13-19-21(33(6)14-24(19,2)3)12-17(20)23(32-15)30-11-10-16-8-7-9-18(22(16)27)26(28,29)25(4,5)34/h7-9,12-13,34H,10-11,14H2,1-6H3,(H,30,31,32)
InChIKeyFOPBFDHFBCLDFR-UHFFFAOYSA-N
XLogP5.32
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 156537278) is 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nc(NCCc2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)C(C)(C)CN3C.
What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The InChIKey is FOPBFDHFBCLDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O/c1-15-31-20-13-19-21(33(6)14-24(19,2)3)12-17(20)23(32-15)30-11-10-16-8-7-9-18(22(16)27)26(28,29)25(4,5)34/h7-9,12-13,34H,10-11,14H2,1-6H3,(H,30,31,32).
What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 472.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-fluoro-3-[2-[(2,6,8,8-tetramethyl-7H-pyrrolo[2,3-g]quinazolin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 156537278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).