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

C27H30FN7O — CID 142464231

IUPAC7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6C[C@H]7C[C@@H]6CN7C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30FN7O/c1-32-14-19-9-18(32)15-34(19)17-4-7-33(8-5-17)20-12-30-27-23(13-31-35(27)16-20)21-3-6-29-25-11-24(28)26(36-2)10-22(21)25/h3,6,10-13,16-19H,4-5,7-9,14-15H2,1-2H3/t18-,19-/m1/s1
InChIKeySDXWZUHCZAYQSH-RTBURBONSA-N
MW487.58 g/mol
LogP3.45
Rot. Bonds4

About 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (PubChem CID 142464231) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
PubChem CID142464231
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
SMILESCOc1cc2c(-c3cnn4cc(N5CCC(N6C[C@H]7C[C@@H]6CN7C)CC5)cnc34)ccnc2cc1F
InChIInChI=1S/C27H30FN7O/c1-32-14-19-9-18(32)15-34(19)17-4-7-33(8-5-17)20-12-30-27-23(13-31-35(27)16-20)21-3-6-29-25-11-24(28)26(36-2)10-22(21)25/h3,6,10-13,16-19H,4-5,7-9,14-15H2,1-2H3/t18-,19-/m1/s1
InChIKeySDXWZUHCZAYQSH-RTBURBONSA-N
XLogP3.45
TPSA62.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline (CID 142464231) is 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline is COc1cc2c(-c3cnn4cc(N5CCC(N6C[C@H]7C[C@@H]6CN7C)CC5)cnc34)ccnc2cc1F.
What is the InChIKey of 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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 SDXWZUHCZAYQSH-RTBURBONSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-32-14-19-9-18(32)15-34(19)17-4-7-33(8-5-17)20-12-30-27-23(13-31-35(27)16-20)21-3-6-29-25-11-24(28)26(36-2)10-22(21)25/h3,6,10-13,16-19H,4-5,7-9,14-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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-methoxy-4-[6-[4-[(1R,4R)-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 487.58 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-4-[6-[4-[(1R,4R)-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 142464231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).