2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

C28H28F2N6O2 — CID 174237594

IUPAC2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c(cc(-c3c(F)cccc3F)c3ccoc32)n1
InChIInChI=1S/C28H28F2N6O2/c1-35-11-3-4-18(35)16-38-28-33-23-14-20(24-21(29)5-2-6-22(24)30)19-8-13-37-26(19)25(23)27(34-28)36-12-10-32-17(15-36)7-9-31/h2,5-6,8,13-14,17-18,32H,3-4,7,10-12,15-16H2,1H3
InChIKeySPWFLFLIJBKFLV-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile

2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (PubChem CID 174237594) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
PubChem CID174237594
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c(cc(-c3c(F)cccc3F)c3ccoc32)n1
InChIInChI=1S/C28H28F2N6O2/c1-35-11-3-4-18(35)16-38-28-33-23-14-20(24-21(29)5-2-6-22(24)30)19-8-13-37-26(19)25(23)27(34-28)36-12-10-32-17(15-36)7-9-31/h2,5-6,8,13-14,17-18,32H,3-4,7,10-12,15-16H2,1H3
InChIKeySPWFLFLIJBKFLV-UHFFFAOYSA-N
XLogP4.49
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile (CID 174237594) is 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc(N2CCNC(CC#N)C2)c2c(cc(-c3c(F)cccc3F)c3ccoc32)n1.
What is the InChIKey of 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
The InChIKey is SPWFLFLIJBKFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-35-11-3-4-18(35)16-38-28-33-23-14-20(24-21(29)5-2-6-22(24)30)19-8-13-37-26(19)25(23)27(34-28)36-12-10-32-17(15-36)7-9-31/h2,5-6,8,13-14,17-18,32H,3-4,7,10-12,15-16H2,1H3.
What are the key properties of 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile?
2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile has a molecular weight of 518.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,6-difluorophenyl)-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 174237594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).