4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

C27H26N6 — CID 118894238

IUPAC4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cn1
InChIInChI=1S/C27H26N6/c1-18-6-5-7-19(2)33(18)26-11-10-20(14-29-26)21-15-30-27-24(16-31-32(27)17-21)22-12-13-28-25-9-4-3-8-23(22)25/h3-4,8-19H,5-7H2,1-2H3/t18-,19+
InChIKeyWXKAFRCEAVWSAW-KDURUIRLSA-N
MW434.55 g/mol
LogP5.77
Rot. Bonds3

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

4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 118894238) has the molecular formula C27H26N6 and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID118894238
Molecular FormulaC27H26N6
Molecular Weight434.55 g/mol
Exact Mass434.22
IUPAC Name4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cn1
InChIInChI=1S/C27H26N6/c1-18-6-5-7-19(2)33(18)26-11-10-20(14-29-26)21-15-30-27-24(16-31-32(27)17-21)22-12-13-28-25-9-4-3-8-23(22)25/h3-4,8-19H,5-7H2,1-2H3/t18-,19+
InChIKeyWXKAFRCEAVWSAW-KDURUIRLSA-N
XLogP5.77
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 118894238) is 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is C[C@@H]1CCC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cn1.
What is the InChIKey of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is WXKAFRCEAVWSAW-KDURUIRLSA-N. The full InChI is InChI=1S/C27H26N6/c1-18-6-5-7-19(2)33(18)26-11-10-20(14-29-26)21-15-30-27-24(16-31-32(27)17-21)22-12-13-28-25-9-4-3-8-23(22)25/h3-4,8-19H,5-7H2,1-2H3/t18-,19+.
What are the key properties of 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 434.55 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 118894238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).