2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile

C26H26FN7 — CID 168865928

IUPAC2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile
SMILESCc1nn(C)c(C)c1-c1ccc2nc(NC[C@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C26H26FN7/c1-15-24(16(2)34(3)33-15)18-6-7-23-21(10-18)25(19-4-5-20(12-28)22(27)11-19)32-26(31-23)30-14-17-8-9-29-13-17/h4-7,10-11,17,29H,8-9,13-14H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyCXTGQDHOFPQWQS-KRWDZBQOSA-N
MW455.54 g/mol
LogP4.35
Rot. Bonds5

About 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile

2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile (PubChem CID 168865928) has the molecular formula C26H26FN7 and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile
PubChem CID168865928
Molecular FormulaC26H26FN7
Molecular Weight455.54 g/mol
Exact Mass455.22
IUPAC Name2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile
SMILESCc1nn(C)c(C)c1-c1ccc2nc(NC[C@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1
InChIInChI=1S/C26H26FN7/c1-15-24(16(2)34(3)33-15)18-6-7-23-21(10-18)25(19-4-5-20(12-28)22(27)11-19)32-26(31-23)30-14-17-8-9-29-13-17/h4-7,10-11,17,29H,8-9,13-14H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyCXTGQDHOFPQWQS-KRWDZBQOSA-N
XLogP4.35
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile (CID 168865928) is 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile is Cc1nn(C)c(C)c1-c1ccc2nc(NC[C@H]3CCNC3)nc(-c3ccc(C#N)c(F)c3)c2c1.
What is the InChIKey of 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile?
The InChIKey is CXTGQDHOFPQWQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN7/c1-15-24(16(2)34(3)33-15)18-6-7-23-21(10-18)25(19-4-5-20(12-28)22(27)11-19)32-26(31-23)30-14-17-8-9-29-13-17/h4-7,10-11,17,29H,8-9,13-14H2,1-3H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile?
2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile has a molecular weight of 455.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[[(3S)-pyrrolidin-3-yl]methylamino]-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 168865928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).