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

C27H30FN7 — CID 157340190

IUPAC7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCc1cc2c(-c3cnn4cc(N5CCC(N6C[C@@H]7C[C@H]6CN7C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30FN7/c1-17-9-23-22(3-6-29-26(23)11-25(17)28)24-13-31-35-16-21(12-30-27(24)35)33-7-4-18(5-8-33)34-15-19-10-20(34)14-32(19)2/h3,6,9,11-13,16,18-20H,4-5,7-8,10,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyZPPSRJLENZMSSC-PMACEKPBSA-N
MW471.58 g/mol
LogP3.75
Rot. Bonds3

About 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 157340190) has the molecular formula C27H30FN7 and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.

Molecular Properties

Compound Name7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID157340190
Molecular FormulaC27H30FN7
Molecular Weight471.58 g/mol
Exact Mass471.25
IUPAC Name7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCc1cc2c(-c3cnn4cc(N5CCC(N6C[C@@H]7C[C@H]6CN7C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30FN7/c1-17-9-23-22(3-6-29-26(23)11-25(17)28)24-13-31-35-16-21(12-30-27(24)35)33-7-4-18(5-8-33)34-15-19-10-20(34)14-32(19)2/h3,6,9,11-13,16,18-20H,4-5,7-8,10,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyZPPSRJLENZMSSC-PMACEKPBSA-N
XLogP3.75
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The IUPAC name of 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 157340190) is 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline.
What is the SMILES notation for 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The canonical SMILES for 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is Cc1cc2c(-c3cnn4cc(N5CCC(N6C[C@@H]7C[C@H]6CN7C)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
The InChIKey is ZPPSRJLENZMSSC-PMACEKPBSA-N. The full InChI is InChI=1S/C27H30FN7/c1-17-9-23-22(3-6-29-26(23)11-25(17)28)24-13-31-35-16-21(12-30-27(24)35)33-7-4-18(5-8-33)34-15-19-10-20(34)14-32(19)2/h3,6,9,11-13,16,18-20H,4-5,7-8,10,14-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline?
7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline has a molecular weight of 471.58 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methyl-4-[6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is sourced from PubChem (CID 157340190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).