4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C26H22N6 — CID 118875962

IUPAC4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESc1ccc2c(-c3cnn4cc(-c5ccc(N6C[C@@H]7C[C@H]6CN7)cc5)cnc34)ccnc2c1
InChIInChI=1S/C26H22N6/c1-2-4-25-23(3-1)22(9-10-27-25)24-14-30-32-15-18(12-29-26(24)32)17-5-7-20(8-6-17)31-16-19-11-21(31)13-28-19/h1-10,12,14-15,19,21,28H,11,13,16H2/t19-,21-/m0/s1
InChIKeyJDAFKLSYNCTYHC-FPOVZHCZSA-N
MW418.50 g/mol
LogP4.16
Rot. Bonds3

About 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 118875962) has the molecular formula C26H22N6 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID118875962
Molecular FormulaC26H22N6
Molecular Weight418.50 g/mol
Exact Mass418.19
IUPAC Name4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESc1ccc2c(-c3cnn4cc(-c5ccc(N6C[C@@H]7C[C@H]6CN7)cc5)cnc34)ccnc2c1
InChIInChI=1S/C26H22N6/c1-2-4-25-23(3-1)22(9-10-27-25)24-14-30-32-15-18(12-29-26(24)32)17-5-7-20(8-6-17)31-16-19-11-21(31)13-28-19/h1-10,12,14-15,19,21,28H,11,13,16H2/t19-,21-/m0/s1
InChIKeyJDAFKLSYNCTYHC-FPOVZHCZSA-N
XLogP4.16
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 118875962) is 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is c1ccc2c(-c3cnn4cc(-c5ccc(N6C[C@@H]7C[C@H]6CN7)cc5)cnc34)ccnc2c1.
What is the InChIKey of 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is JDAFKLSYNCTYHC-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H22N6/c1-2-4-25-23(3-1)22(9-10-27-25)24-14-30-32-15-18(12-29-26(24)32)17-5-7-20(8-6-17)31-16-19-11-21(31)13-28-19/h1-10,12,14-15,19,21,28H,11,13,16H2/t19-,21-/m0/s1.
What are the key properties of 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 418.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 118875962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).