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

C28H27N5 — CID 118894258

IUPAC2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILES[2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H27N5/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27/h3-4,8-20H,5-7H2,1-2H3/t19-,20+/i15D
InChIKeyDOIBUWOWUYMMGM-XZKVIXPUSA-N
MW434.57 g/mol
LogP6.38
Rot. Bonds3

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

2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 118894258) has the molecular formula C28H27N5 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID118894258
Molecular FormulaC28H27N5
Molecular Weight434.57 g/mol
Exact Mass434.23
IUPAC Name2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILES[2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1
InChIInChI=1S/C28H27N5/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27/h3-4,8-20H,5-7H2,1-2H3/t19-,20+/i15D
InChIKeyDOIBUWOWUYMMGM-XZKVIXPUSA-N
XLogP6.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 118894258) is 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is [2H]c1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CCC[C@@H]5C)cc4)cnc23)c2ccccc2n1.
What is the InChIKey of 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is DOIBUWOWUYMMGM-XZKVIXPUSA-N. The full InChI is InChI=1S/C28H27N5/c1-19-6-5-7-20(2)33(19)23-12-10-21(11-13-23)22-16-30-28-26(17-31-32(28)18-22)24-14-15-29-27-9-4-3-8-25(24)27/h3-4,8-20H,5-7H2,1-2H3/t19-,20+/i15D.
What are the key properties of 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 434.57 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 118894258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).