2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C27H26N6 — CID 118894261

IUPAC2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILES[2H]c1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CNC[C@@H]6C)cc5)cnc34)cccc2n1
InChIInChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+/i12D
InChIKeyZBOSAPQCJDMZCV-MEHNZVFTSA-N
MW435.55 g/mol
LogP4.80
Rot. Bonds3

About 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 118894261) has the molecular formula C27H26N6 and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID118894261
Molecular FormulaC27H26N6
Molecular Weight435.55 g/mol
Exact Mass435.23
IUPAC Name2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILES[2H]c1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CNC[C@@H]6C)cc5)cnc34)cccc2n1
InChIInChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+/i12D
InChIKeyZBOSAPQCJDMZCV-MEHNZVFTSA-N
XLogP4.80
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 118894261) is 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is [2H]c1ccc2c(-c3cnn4cc(-c5ccc(N6[C@H](C)CNC[C@@H]6C)cc5)cnc34)cccc2n1.
What is the InChIKey of 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is ZBOSAPQCJDMZCV-MEHNZVFTSA-N. The full InChI is InChI=1S/C27H26N6/c1-18-13-28-14-19(2)33(18)22-10-8-20(9-11-22)21-15-30-27-25(16-31-32(27)17-21)23-5-3-7-26-24(23)6-4-12-29-26/h3-12,15-19,28H,13-14H2,1-2H3/t18-,19+/i12D.
What are the key properties of 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 435.55 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-5-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 118894261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).